1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 608731
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCc1nnn[nH]1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C20H25N7O2/c28-19(21-11-18-22-24-25-23-18)14-8-9-16-17(10-14)26(12-13-6-7-13)20(29)27(16)15-4-2-1-3-5-15/h8-10,13,15H,1-7,11-12H2,(H,21,28)(H,22,23,24,25)
• InChIKey: UJSFPSAQPJFPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(1H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 4.113059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7416133
• LogD (pH = 7.4): 0.34011278
• Log P: 1.9430017
• 摩尔折射率: 109.3581 cm^3
• 极化性: 40.109398 Å^3
• 极化表面积: 107.11 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: 5
• 质子供体: 2
• Log P: 2.17
• LOG S: -4.1
• 极化表面积: 110.49 Å^2
• 可自由旋转的化学键: 6