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

• ChemBase编号: 513493
• 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)Cc1cn(nc1)C)CCC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1cnn(c1)C)c(=O)n2CCC(C)C
• InChI: InChI=1S/C18H23N5O3/c1-12(2)5-6-22-16-15(7-14(9-19-16)17(24)26-4)23(18(22)25)11-13-8-20-21(3)10-13/h7-10,12H,5-6,11H2,1-4H3
• InChIKey: UMSJKDJYSJQAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methylbutyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-(3-methylbutyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-(3-methylbutyl)-1-[(1-methyl-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): 2.3788412
• LogD (pH = 7.4): 2.3789206
• Log P: 2.3789215
• 摩尔折射率: 108.3467 cm^3
• 极化性: 36.543392 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 7