1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylic acid

• ChemBase编号: 289902
• 分子式: C25H24N4O5
• 平均质量: 460.48186
• 单一同位素质量: 460.17466989
• SMILES: O=C(c1nn(c2ccc(OC)cc2)c2c1CCN(c1ccc(N3C(=O)CCCC3)cc1)C2=O)O
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1C(=O)N(CC2)c1ccc(cc1)N1CCCCC1=O)C(=O)O
• InChI: InChI=1S/C25H24N4O5/c1-34-19-11-9-18(10-12-19)29-23-20(22(26-29)25(32)33)13-15-28(24(23)31)17-7-5-16(6-8-17)27-14-3-2-4-21(27)30/h5-12H,2-4,13-15H2,1H3,(H,32,33)
• InChIKey: PPUHOTDYJQGTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4H,5H-pyrazolo[3,4-c]pyridine-3-carboxylic acid
• 别名: 1-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid

登记号

• CAS号: 503614-92-4
• PubChem SID: 180675433
• PubChem CID: 22240440

理论计算性质

• Acid pKa: 3.119078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28106967
• LogD (pH = 7.4): -0.8246166
• Log P: 2.6340148
• 摩尔折射率: 125.0788 cm^3
• 极化性: 47.528687 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%