methyl 6-{6-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}pyridine-2-carboxylate

• ChemBase编号: 670918
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c12c(C(c3nc(C(=O)OC)ccc3)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: COC(=O)c1cccc(n1)C1CC(=O)Nc2c1cnn2c1ccccc1
• InChI: InChI=1S/C19H16N4O3/c1-26-19(25)16-9-5-8-15(21-16)13-10-17(24)22-18-14(13)11-20-23(18)12-6-3-2-4-7-12/h2-9,11,13H,10H2,1H3,(H,22,24)
• InChIKey: PYOYASLSCMBHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{6-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{6-oxo-1-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}pyridine-2-carboxylate
• 别名: methyl 6-(6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.948423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2140474
• LogD (pH = 7.4): 2.2140877
• Log P: 2.2140894
• 摩尔折射率: 95.543 cm^3
• 极化性: 36.52308 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.06
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 4