4''-[3-(2-Methyl-cyclopropylmethyl)-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid benzoylamide
基本情報
- 標準SMILES
CC1CC1Cc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1- InChIKey
CCJJBAOBCOBULM-UHFFFAOYSA-N- 分子式
- C34H29F3N4O4S
- 平均分子量
- 646.7 g/mol
名称と識別子
- 優先名称
- 4''-[3-(2-Methyl-cyclopropylmethyl)-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid benzoylamide
- IUPAC
- N-[2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide
名称と別名
CHEMBL941764''-[3-(2-Methyl-cyclopropylmethyl)-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid benzoylamideSCHEMBL9145343BDBM500398784-[[2'-(N-Benzoylsulfamoyl)biphenyl-4-yl]methyl]-2,4-dihydro-5-[(2-methylcyclopropyl)methyl]-2-[2-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-3-one
データベース識別子
- PubChem CID
- 10100723
- ChEMBL
CHEMBL94176
物性
構造計算による物性
- XLogP
- 6.8
- 極性表面積
- 108 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 8
- 回転可能結合数
- 9
- 重原子数
- 46
- 形式電荷
- 0
- 複雑度
- 1,240
関連反応
2 件
化合物ノート
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