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기본 정보
- CAS
252977-51-8- 표준 SMILES
CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C- InChIKey
QKIWQBLNTSQOLY-UHFFFAOYSA-N- 분자식
- C20H22FN7O
- 평균 분자량
- 395.4 g/mol
- 단동위원소 질량
- 395.18698654
개요
MK-0777 has been used in trials studying the treatment of Schizophrenia, Anxiety Disorder, and Generalized Anxiety Disorder.
이름 및 식별자
- 우선 이름
- 7-(1,1-Dimethylethyl)-6-((1-ethyl-1H-1,2,4-triazol-5-yl)methoxy)-3-(2-fluorophenyl)-1,2,4-triazolo(4,3-b)pyridazine
- IUPAC
- 7-tert-butyl-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
- 영어명
- 7-(tert-butyl)-6-((1-ethyl-1H-1,2,4-triazol-5-yl)methoxy)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
- 분자식
- C20H22FN7O
- 분자량
- 395.43
이름 및 동의어
252977-51-8MK-0777MK07771FI3KTC550DTXSID101799381,2,4-Triazolo(4,3-b)pyridazine, 7-(1,1-dimethylethyl)-6-((1-ethyl-1H-1,2,4-triazol-5-yl)methoxy)-3-(2-fluorophenyl)-7-(1,1-Dimethylethyl)-(6-(1-ethyl-1H-1,2,4-triazol-5-yl)methoxy)-3-(2-fluorophenyl)-1,2,4-triazolo(4,3-b)pyrazine5-({[7-tert-butyl-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-ethyl-1H-1,2,4-triazole7-(1,1-Dimethylethyl)-6-((1-ethyl-1H-1,2,4-triazol-5-yl)methoxy)-3-(2-fluorophenyl)-1,2,4-triazolo(4,3-b)pyridazine5-(((7-tert-butyl-3-(2-fluorophenyl)-(1,2,4)triazolo(4,3-b)pyridazin-6-yl)oxy)methyl)-1-ethyl-1H-1,2,4-triazole7-(1,1-Dimethylethyl)-6-[(1-ethyl-1H-1,2,4-triazol-5-yl)methoxy]-3-(2-fluorophenyl)-1,2,4-triazolo[4,3-b]pyridazineRefChem:914174
이름 더 보기
TPA 023, 10 mM in DMSOinhibit,γ-Aminobutyric acid Receptor,TPA 023,Inhibitor,Gamma-aminobutyric acid Receptor,TPA-023,GABA Receptor,TPA0231,2,4-Triazolo[4,3-b]pyridazine, 7-(1,1-dimethylethyl)-6-[(1-ethyl-1H-1,2,4-triazol-5-yl)methoxy]-3-(2-fluorophenyl)-
물성
구조 계산 물성보충 중
- XLogP
- 3.4
- 극성 표면적
- 83 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 547
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- DMSO에 용해됨
- 산도 계수 (pKa)
- 2.08 · 2.08±0.10(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
- InChI
- 1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3
- InChIKey
- QKIWQBLNTSQOLY-UHFFFAOYSA-N
- SMILES
- CC(C)(C)C1=CC2=NN=C(C3=CC=CC=C3F)N2N=C1OCC4=NC=NN4CC
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites
Tpa-023 has known human metabolites that include 2-[6-[(2-Ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-2-methylpropan-1-ol and 6-((1H-1,2,4-Triazol-3-yl)methoxy)-7-tert-butyl-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
공급사20 곳
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
青岛海智微元生物科技有限公司18317699790 18317699790 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
成都沸柏医药科技有限公司028-84641798 18782128315 · [email protected]
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