N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 725111
• 分子式: C19H19F3N4O
• 平均质量: 376.3755696
• 单一同位素质量: 376.15109591
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N(Cc1ncccc1)CC(C)C)c2)C(F)(F)F
• Canonical SMILES: CC(CN(C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F)Cc1ccccn1)C
• InChI: InChI=1S/C19H19F3N4O/c1-12(2)10-26(11-14-5-3-4-8-23-14)17(27)13-6-7-15-16(9-13)25-18(24-15)19(20,21)22/h3-9,12H,10-11H2,1-2H3,(H,24,25)
• InChIKey: WSBLFKDHWQDDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-isobutyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.73212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6274087
• LogD (pH = 7.4): 3.6279473
• Log P: 3.6454656
• 摩尔折射率: 94.9689 cm^3
• 极化性: 36.380657 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6