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

• ChemBase编号: 517365
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCCn1nccc1)CCc1ncccc1
• Canonical SMILES: OC(=O)c1cnc2c(c1)n(CCCn1cccn1)c(=O)n2CCc1ccccn1
• InChI: InChI=1S/C20H20N6O3/c27-19(28)15-13-17-18(22-14-15)26(12-6-16-5-1-2-7-21-16)20(29)25(17)11-4-10-24-9-3-8-23-24/h1-3,5,7-9,13-14H,4,6,10-12H2,(H,27,28)
• InChIKey: YYPMVHYXZLBBPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6667576
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.38456833
• LogD (pH = 7.4): -1.8894434
• Log P: 0.36446577
• 摩尔折射率: 116.1301 cm^3
• 极化性: 39.550503 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.15
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 8