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

• ChemBase编号: 628160
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1c(nn(c1)C)C)CCC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1cn(nc1C)C)c(=O)n2CCC(C)C
• InChI: InChI=1S/C19H25N5O3/c1-12(2)6-7-23-17-16(8-14(9-20-17)18(25)27-5)24(19(23)26)11-15-10-22(4)21-13(15)3/h8-10,12H,6-7,11H2,1-5H3
• InChIKey: MVYLIMDHBPYTCE-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-(3-methylbutyl)-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-(3-methylbutyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-methylbutyl)-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): 2.5095901
• LogD (pH = 7.4): 2.5102828
• Log P: 2.5102916
• 摩尔折射率: 112.9382 cm^3
• 极化性: 38.29918 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: 1.78
• LOG S: -3.43
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 7