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

• ChemBase编号: 777270
• 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)CCc1cn(nc1)C)CC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(CCc1cnn(c1)C)c(=O)n2CC(C)C
• InChI: InChI=1S/C18H23N5O3/c1-12(2)10-23-16-15(7-14(9-19-16)17(24)26-4)22(18(23)25)6-5-13-8-20-21(3)11-13/h7-9,11-12H,5-6,10H2,1-4H3
• InChIKey: XQHBZAKBSAGJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-(2-methylpropyl)-1-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-isobutyl-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): 2.3008654
• LogD (pH = 7.4): 2.3009665
• Log P: 2.3009677
• 摩尔折射率: 108.4237 cm^3
• 极化性: 36.54534 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: 1.2
• LOG S: -2.83
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 7