N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 829326
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1n[nH]c(c1)C1CC1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C21H25N5O3/c27-16-6-4-15(5-7-16)26-19-8-3-13(9-18(19)23-21(26)29)20(28)22-11-14-10-17(25-24-14)12-1-2-12/h3,8-10,12,15-16,27H,1-2,4-7,11H2,(H,22,28)(H,23,29)(H,24,25)/t15-,16-
• InChIKey: NYFJSXCUUVWGNG-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(trans-4-hydroxycyclohexyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.707381
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.4106144
• LogD (pH = 7.4): 1.4107332
• Log P: 1.4107368
• 摩尔折射率: 109.8904 cm^3
• 极化性: 40.535046 Å^3
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.44
• LOG S: -3.87
• 极化表面积: 115.8 Å^2
• 可自由旋转的化学键: 5