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

• ChemBase编号: 415225
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1c(nn(c1)C)C)CC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1cn(nc1C)C)c(=O)n2CC(C)C
• InChI: InChI=1S/C18H23N5O3/c1-11(2)8-23-16-15(6-13(7-19-16)17(24)26-5)22(18(23)25)10-14-9-21(4)20-12(14)3/h6-7,9,11H,8,10H2,1-5H3
• InChIKey: SZNMRKYPKIXFAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-isobutyl-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): 2.1429753
• LogD (pH = 7.4): 2.143668
• Log P: 2.1436768
• 摩尔折射率: 108.2602 cm^3
• 极化性: 36.465935 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 1.24
• LOG S: -2.87
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 6