5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 837819
• 分子式: C15H13N5O3
• 平均质量: 311.29542
• 单一同位素质量: 311.1018393
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c2n(nc1)cccc2
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C15H13N5O3/c21-14(9-7-18-20-5-2-1-3-11(9)20)19-6-4-10-12(17-8-16-10)13(19)15(22)23/h1-3,5,7-8,13H,4,6H2,(H,16,17)(H,22,23)
• InChIKey: PYIVMJKKXDCHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8624425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1814752
• LogD (pH = 7.4): -2.4294667
• Log P: -1.0476271
• 摩尔折射率: 91.1725 cm^3
• 极化性: 30.41244 Å^3
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.47
• LOG S: -1.52
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 2