기본 정보
- CAS
271576-80-8- 표준 SMILES
O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1- InChIKey
CATQHDWESBRRQA-UHFFFAOYSA-N- 분자식
- C20H20ClN5O2
- 평균 분자량
- 397.9 g/mol
- 단동위원소 질량
- 397.1305526
개요
SD-06 is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and p-chlorophenyl groups, respectively. It is a primary alcohol, a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine and a member of monochlorobenzenes.
이름 및 식별자
- 우선 이름
- Sd-0006
- IUPAC
- 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
- 영어명
- 3-[N-(2-Hydroxyacetyl)-4-piperidyl]-4-(4-pyrimidinyl)-5-(4-chlorophenyl)pyrazole
- 분자식
- C20H20ClN5O2
- 분자량
- 397.86
이름 및 동의어
SD-06271576-80-8SD 0006SD-00062-{4-[5-(4-Chlorophenyl)-4-Pyrimidin-4-Yl-1h-Pyrazol-3-Yl]piperidin-1-Yl}-2-OxoethanolSD0006C57VF8YO911-(4-(5-(4-Chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl)piperidin-1-yl)-2-hydroxyethan-1-oneCHEBI:82712DTXSID60432080Ethanone, 1-(4-(5-(4-chlorophenyl)-4-(4-pyrimidinyl)-1H-pyrazol-3-yl)-1-piperidinyl)-2-hydroxy-1-(4-(3-(4-Chlorophenyl)-4-(4-pyrimidinyl)-1H-pyrazol-5-yl)-1-piperidinyl)-2-hydroxyethanone
이름 더 보기
SD-06-1CS-2591SD 0006(SD-06)SD 0006 ，S6502SD 06SD06SD 0006, 10 mM in DMSO3-[N-(2-Hydroxyacetyl)-4-piperidyl]-4-(4-pyrimidinyl)-5-(4-chlorophenyl)pyrazole1-(4-(5-(4-Chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl)piperidin-1-yl)-2-hydroxyethanone
1-(4-(5-(4-Chlorophenyl)-4-(4-pyrimidinyl)-1H-pyrazol-3-yl)-1-piperidinyl)-2-hydroxyethanonen-(2-hydroxyacetyl)-5-(4-piperidyl)-4-(4-pyrimidinyl)-3-(4-chlorophenyl)pyrazolePiperidine, 4-(5-(4-chlorophenyl)-4-(4-pyrimidinyl)-1H-pyrazol-3-yl)-1-(hydroxyacetyl)-5-p-chlorophenyl-3-[N-(2-hydroxyacetyl)piperidin-4-yl]-4-pyrimidin-4-yl-1H-pyrazole2-(4-(5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl)piperidin-1-yl)-2-oxoethanol5-p-chlorophenyl-3-(N-(2-hydroxyacetyl)piperidin-4-yl)-4-pyrimidin-4-yl-1H-pyrazoleEthanone, 1-[4-[5-(4-chlorophenyl)-4-(4-pyrimidinyl)-1H-pyrazol-3-yl]-1-piperidinyl]-2-hydroxy-RefChem:182070
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 95 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 523
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LogP1.85
물리화학적 성질
- 끓는 점
- 652.6 · 652.6±55.0 °C(Predicted)
- 밀도
- 1.367 · 1.367
- 저장 조건
- 2 · 2-8°C
- 용해도
- 50 mg/mL · DMSO : 50 mg/mL (125.67 mM; Need ultrasonic)
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 9.39 · 9.39±0.50(Predicted)
- 색상
- White to off-white
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- HS 번호
- 2924297099
화학 및 산업
공급사58 곳
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
天津欣康佑生物科技有限公司19922659386 19922659386 · [email protected]
沈阳中申泽康生物医学技术研究有限公司024-88590548 18698872706 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海冬洋生物科技有限公司0512-13601744364 13601744364 · [email protected]
上海微佳禾生物科技有限公司17502176150; 17502176150 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
InvivoChem中国13549236410 · [email protected]
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