3-(4-((5-(2-(4-chloro-3-methoxyphenyl)propan-2-yl)-1-(4-fluorophenyl)-1H-imidazol-2-ylthio)methyl)-3,5-difluorophenyl)-N,N,N-trimethylprop-2-yn-1-aminium 4-methylbenzenesulfonate
기본 정보
- 표준 SMILES
COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(C#CC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)ccc1Cl.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
BACYQCXZCXSFGZ-UHFFFAOYSA-M- 분자식
- C39H39ClF3N3O4S2
- 평균 분자량
- 770.3 g/mol
이름 및 식별자
- 우선 이름
- 3-(4-((5-(2-(4-chloro-3-methoxyphenyl)propan-2-yl)-1-(4-fluorophenyl)-1H-imidazol-2-ylthio)methyl)-3,5-difluorophenyl)-N,N,N-trimethylprop-2-yn-1-aminium 4-methylbenzenesulfonate
- IUPAC
- 3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium;4-methylbenzenesulfonate
이름 및 동의어
SCHEMBL15379522BACYQCXZCXSFGZ-UHFFFAOYSA-M3-(4-((5-(2-(4-chloro-3-methoxyphenyl)propan-2-yl)-1-(4-fluorophenyl)-1H-imidazol-2-ylthio)methyl)-3,5-difluorophenyl)-N,N,N-trimethylprop-2-yn-1-aminium 4-methylbenzenesulfonate
데이터베이스 식별자
- PubChem CID
- 86702238
물성
구조 계산 물성
- 극성 표면적
- 118 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 52
- 형식 전하
- 0
- 복잡도
- 1,100
관련 반응
1건
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