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

• ChemBase编号: 452216
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1cn(nc1)C)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H25N5O3/c1-23(11-13-10-21-24(2)12-13)19(27)14-3-8-18-17(9-14)22-20(28)25(18)15-4-6-16(26)7-5-15/h3,8-10,12,15-16,26H,4-7,11H2,1-2H3,(H,22,28)/t15-,16-
• InChIKey: UHAJTSBIXPHCPG-WKILWMFISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.053206
• LogD (pH = 7.4): 1.0532835
• Log P: 1.0532863
• 摩尔折射率: 118.1822 cm^3
• 极化性: 39.417484 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.69
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 4