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

• ChemBase编号: 332606
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1n[nH]c(c1)COC)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc2c(c1)[nH]c(=O)n2[C@@H]1CC[C@H](CC1)O)C
• InChI: InChI=1S/C21H27N5O4/c1-25(11-14-10-15(12-30-2)24-23-14)20(28)13-3-8-19-18(9-13)22-21(29)26(19)16-4-6-17(27)7-5-16/h3,8-10,16-17,27H,4-7,11-12H2,1-2H3,(H,22,29)(H,23,24)/t16-,17-
• InChIKey: RMFGNCYCVWUWFX-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.73083
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8068218
• LogD (pH = 7.4): 0.8068398
• Log P: 0.80686
• 摩尔折射率: 113.8886 cm^3
• 极化性: 42.049183 Å^3
• 极化表面积: 110.79 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: 3
• Log P: -0.61
• LOG S: -3.57
• 极化表面积: 116.24 Å^2
• 可自由旋转的化学键: 6