기본 정보
- CAS
328277-72-1- 표준 SMILES
O=c1c(C=NCc2cccnc2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1- InChIKey
ALMNXFVOOZCMLA-UHFFFAOYSA-N- 분자식
- C18H12F3N5OS
- 평균 분자량
- 403.4 g/mol
이름 및 식별자
- 우선 이름
- 2-(1,3-benzothiazol-2-yl)-4-{[(3-pyridinylmethyl)imino]methyl}-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one
- IUPAC
- 2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
- 영어명
- 2-(1,3-benzothiazol-2-yl)-4-{[(3-pyridinylmethyl)imino]methyl}-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one
- 분자식
- C18H12F3N5OS
- 분자량
- 403.38
이름 및 동의어
328277-72-1(E)-2-(benzo[d]thiazol-2-yl)-4-(((pyridin-3-ylmethyl)imino)methyl)-5-(trifluoromethyl)-1H-pyrazol-3(2H)-one(4E)-2-(1,3-benzothiazol-2-yl)-4-{[(pyridin-3-ylmethyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one2-(1,3-benzothiazol-2-yl)-4-{[(3-pyridinylmethyl)imino]methyl}-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one4-((1E)-3-(3-pyridyl)-2-azaprop-1-enyl)-1-benzothiazol-2-yl-3-(trifluoromethyl )-3-pyrazolin-5-oneTimTec1_000212MLS000856482CHEMBL3208397HMS1534J14HMS2688K14STK562838STL023606
이름 더 보기
3H-Pyrazol-3-one, 2-(2-benzothiazolyl)-1,2-dihydro-4-[[(3-pyridinylmethyl)imino]methyl]-5-(trifluoromethyl)-
STL170963AKOS000622304AKOS003793227AKOS0054887932-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one4-((1E)-3-(3-Pyridyl)-2-azaprop-1-enyl)-1-benzothiazol-2-yl-3-(trifluoromethyl)-3-pyrazolin-5-oneSMR000274839ST003516
데이터베이스 식별자
- CAS
328277-72-1- ChEMBL
CHEMBL3208397
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 98.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 668
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