Methyl 3-{4-[N-({5-[(3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-amino}phenyl)ethynyl]pyridin-3-yl}carbonyl)-S-methylsulfonimidoyl]phenyl}-propanoate
기본 정보
- 표준 SMILES
COC(=O)CCc1ccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cccc(NC(=O)c4cc(C)nn4C)c3)c2)cc1- InChIKey
IUSFTGHXPJPIMZ-UHFFFAOYSA-N- 분자식
- C31H29N5O5S
- 평균 분자량
- 583.7 g/mol
- 단동위원소 질량
- 583.18894022
이름 및 식별자
- 우선 이름
- Methyl 3-{4-[N-({5-[(3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-amino}phenyl)ethynyl]pyridin-3-yl}carbonyl)-S-methylsulfonimidoyl]phenyl}-propanoate
- IUPAC
- methyl 3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate
이름 및 동의어
SCHEMBL833554IUSFTGHXPJPIMZ-UHFFFAOYSA-NMethyl 3-{4-[N-({5-[(3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-amino}phenyl)ethynyl]pyridin-3-yl}carbonyl)-S-methylsulfonimidoyl]phenyl}-propanoateMethyl 3-{4-[N-({5-[(3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-phenyl)ethynyl]pyridin-3-yl}carbonyl)-S-methylsulfonimidoyl]phenyl}propanoateMethyl 3-{4-[N-({5-[(3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}phenyl)ethynyl]pyridin-3-yl}carbonyl)-S-methylsulfonimidoyl]phenyl}-propanoate
데이터베이스 식별자
- PubChem CID
- 24955630
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 141 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 1,160
관련 반응
8건
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