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

• ChemBase编号: 727982
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2c1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)C1CC(=O)Nc2c1c([nH]n2)c1ccccc1
• InChI: InChI=1S/C19H16N4O3/c1-26-19(25)14-9-5-8-13(20-14)12-10-15(24)21-18-16(12)17(22-23-18)11-6-3-2-4-7-11/h2-9,12H,10H2,1H3,(H2,21,22,23,24)
• InChIKey: JZTUDIWDZDUFKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.290206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.504815
• LogD (pH = 7.4): 2.504794
• Log P: 2.504848
• 摩尔折射率: 96.9426 cm^3
• 极化性: 37.188736 Å^3
• 极化表面积: 96.97 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: 2
• Log P: 2.06
• LOG S: -3.5
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4