1-{[(1-methyl-1H-pyrazol-3-yl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 580697
• 分子式: C17H20N6O4
• 平均质量: 372.3785
• 单一同位素质量: 372.15460315
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC(=O)Nc1nn(cc1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)CC(=O)Nc1ccn(n1)C)C
• InChI: InChI=1S/C17H20N6O4/c1-10(2)8-23-15-12(6-11(7-18-15)16(25)26)22(17(23)27)9-14(24)19-13-4-5-21(3)20-13/h4-7,10H,8-9H2,1-3H3,(H,25,26)(H,19,20,24)
• InChIKey: YOSBIEWMEVXSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1-methyl-1H-pyrazol-3-yl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-(2-methylpropyl)-1-{[(1-methylpyrazol-3-yl)carbamoyl]methyl}-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-isobutyl-1-{2-[(1-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl}-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.71956
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33235523
• LogD (pH = 7.4): -1.8494287
• Log P: 1.4486822
• 摩尔折射率: 108.9624 cm^3
• 极化性: 35.749767 Å^3
• 极化表面积: 120.66 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: 6
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.4
• 极化表面积: 124.04 Å^2
• 可自由旋转的化学键: 6