methyl 4-(2-hydroxy-7-methylquinolin-3-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase编号: 545992
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c12c(NC(=O)CC2c2c(nc3c(c2)ccc(c3)C)O)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C18H16N4O4/c1-8-3-4-9-6-11(17(24)19-12(9)5-8)10-7-13(23)20-16-14(10)15(21-22-16)18(25)26-2/h3-6,10H,7H2,1-2H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: POGXJYIOEBCKCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9865856
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4806995
• LogD (pH = 7.4): 2.3848903
• Log P: 2.4822125
• 摩尔折射率: 94.6804 cm^3
• 极化性: 36.157307 Å^3
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.46
• LOG S: -3.51
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 3