isopropyl 2-({3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
기본 정보
- CAS
957506-91-1- 표준 SMILES
Cc1nn(Cc2cccc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)c2)c(C)c1Br- InChIKey
SWCKLJMSLSBTTC-UHFFFAOYSA-N- 분자식
- C25H28BrN3O3S
- 평균 분자량
- 530.5 g/mol
이름 및 식별자
- 우선 이름
- isopropyl 2-({3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- propan-2-yl 2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 영어명
- isopropyl 2-({3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 분자식
- C25H28BrN3O3S
- 분자량
- 530.47712
이름 및 동의어
isopropyl 2-({3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateSTK302758AKOS003920249propan-2-yl 2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateAK-968/41924955957506-91-1isopropyl 2-(3-((4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylatepropan-2-yl 2-[({3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
데이터베이스 식별자
- CAS
957506-91-1
물성
구조 계산 물성
- XLogP
- 6.6
- 극성 표면적
- 101 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 710
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