4-{3-[(diethylamino)methyl]-4-methoxyphenyl}-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase编号: 583055
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12c(NC(=O)CC2c2cc(c(cc2)OC)CN(CC)CC)[nH]nc1C(=O)O
• Canonical SMILES: CCN(Cc1cc(ccc1OC)C1CC(=O)Nc2c1c(n[nH]2)C(=O)O)CC
• InChI: InChI=1S/C19H24N4O4/c1-4-23(5-2)10-12-8-11(6-7-14(12)27-3)13-9-15(24)20-18-16(13)17(19(25)26)21-22-18/h6-8,13H,4-5,9-10H2,1-3H3,(H,25,26)(H2,20,21,22,24)
• InChIKey: KJKAQLVRZASOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(diethylamino)methyl]-4-methoxyphenyl}-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC传统名: 4-{3-[(diethylamino)methyl]-4-methoxyphenyl}-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• 别名: 4-{3-[(diethylamino)methyl]-4-methoxyphenyl}-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: 3.1258104
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8601951
• LogD (pH = 7.4): -0.8797876
• Log P: -0.8597569
• 摩尔折射率: 103.1575 cm^3
• 极化性: 38.347214 Å^3
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.11
• LOG S: -3.13
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 7