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

• ChemBase编号: 833236
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCCn1nccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)CCCn1cccn1)C
• InChI: InChI=1S/C17H21N5O3/c1-12(2)11-22-15-14(9-13(10-18-15)16(23)24)21(17(22)25)8-4-7-20-6-3-5-19-20/h3,5-6,9-10,12H,4,7-8,11H2,1-2H3,(H,23,24)
• InChIKey: FYSMMMONXHEVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-2-oxo-1-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-(2-methylpropyl)-2-oxo-1-[3-(pyrazol-1-yl)propyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-isobutyl-2-oxo-1-[3-(1H-pyrazol-1-yl)propyl]-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7271204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.022783373
• LogD (pH = 7.4): -1.494206
• Log P: 1.6863152
• 摩尔折射率: 103.2414 cm^3
• 极化性: 34.547863 Å^3
• 极化表面积: 91.56 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: 1
• Log P: 2.48
• LOG S: -3.82
• 极化表面积: 94.94 Å^2
• 可自由旋转的化学键: 7