4-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase编号: 832222
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c12c(NC(=O)CC2c2c(=O)[nH]c3c(c2)cc(cc3C)C)[nH]nc1C(=O)O
• Canonical SMILES: O=C1Nc2[nH]nc(c2C(C1)c1cc2cc(C)cc(c2[nH]c1=O)C)C(=O)O
• InChI: InChI=1S/C18H16N4O4/c1-7-3-8(2)14-9(4-7)5-11(17(24)20-14)10-6-12(23)19-16-13(10)15(18(25)26)21-22-16/h3-5,10H,6H2,1-2H3,(H,20,24)(H,25,26)(H2,19,21,22,23)
• InChIKey: RNIIYDPLIXQJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC传统名: 4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• 别名: 4-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1257792
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.4401614
• LogD (pH = 7.4): -1.5501422
• Log P: 1.9072186
• 摩尔折射率: 97.2739 cm^3
• 极化性: 34.497562 Å^3
• 极化表面积: 124.18 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: 4
• Log P: 1.42
• LOG S: -2.98
• 极化表面积: 127.94 Å^2
• 可自由旋转的化学键: 2