4''-[3-Butyl-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid (4-nitro-phenyl)-amide
기본 정보
- 표준 SMILES
CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1- InChIKey
IQQZEYOKQKUIOY-UHFFFAOYSA-N- 분자식
- C32H28F3N5O5S
- 평균 분자량
- 651.7 g/mol
이름 및 식별자
- 우선 이름
- 4''-[3-Butyl-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid (4-nitro-phenyl)-amide
- IUPAC
- 2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]-N-(4-nitrophenyl)benzenesulfonamide
이름 및 동의어
CHEMBL319313SCHEMBL9148258IQQZEYOKQKUIOY-UHFFFAOYSA-NBDBM500398664''-[3-Butyl-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid (4-nitro-phenyl)-amide5-n-Butyl-2,4-dihydro-4-[[2'-[N-(4-nitrophenyl)sulfamoyl]biphenyl-4-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-3-one
데이터베이스 식별자
- PubChem CID
- 10416836
- ChEMBL
CHEMBL319313
물성
구조 계산 물성
- XLogP
- 6.8
- 극성 표면적
- 136 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 46
- 형식 전하
- 0
- 복잡도
- 1,190
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