methyl 3-cyclohexyl-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 597098
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(=O)n(c2c(n1Cc1c(nn(c1)C)C)cc(C(=O)OC)cn2)C1CCCCC1
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1cn(nc1C)C)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C20H25N5O3/c1-13-15(11-23(2)22-13)12-24-17-9-14(19(26)28-3)10-21-18(17)25(20(24)27)16-7-5-4-6-8-16/h9-11,16H,4-8,12H2,1-3H3
• InChIKey: RDDKGOVWFAONPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexyl-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-cyclohexyl-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-cyclohexyl-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6979425
• LogD (pH = 7.4): 2.6986353
• Log P: 2.6986442
• 摩尔折射率: 115.5302 cm^3
• 极化性: 39.414955 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.61
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 5