1-(cyclopropylmethyl)-2-oxo-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 681408
• 分子式: C19H16F3N3O3
• 平均质量: 391.3438496
• 单一同位素质量: 391.11437605
• SMILES: c1(=O)n(c2c(n1CC1CC1)ccc(c2)C(=O)O)Cc1cnc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(Cc1ccc(nc1)C(F)(F)F)c(=O)n2CC1CC1
• InChI: InChI=1S/C19H16F3N3O3/c20-19(21,22)16-6-3-12(8-23-16)10-25-15-7-13(17(26)27)4-5-14(15)24(18(25)28)9-11-1-2-11/h3-8,11H,1-2,9-10H2,(H,26,27)
• InChIKey: YMTKMTZHEFBRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-oxo-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-2-oxo-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-2-oxo-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9769082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9117908
• LogD (pH = 7.4): 0.27155593
• Log P: 3.4440677
• 摩尔折射率: 93.4822 cm^3
• 极化性: 34.48326 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.14
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 5