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

• ChemBase编号: 553675
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c12c(NC(=O)CC2c2c(n(nc2)c2ccc(cc2)OC)C)[nH]nc1C(=O)O
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C1CC(=O)Nc2c1c(n[nH]2)C(=O)O
• InChI: InChI=1S/C18H17N5O4/c1-9-13(8-19-23(9)10-3-5-11(27-2)6-4-10)12-7-14(24)20-17-15(12)16(18(25)26)21-22-17/h3-6,8,12H,7H2,1-2H3,(H,25,26)(H2,20,21,22,24)
• InChIKey: VDIHUPAMMIFUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC传统名: 4-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• 别名: 4-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-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: 3.1510363
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.84536344
• LogD (pH = 7.4): -1.9552929
• Log P: 1.2253411
• 摩尔折射率: 98.629 cm^3
• 极化性: 36.47886 Å^3
• 极化表面积: 122.13 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: 6
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.62
• 极化表面积: 122.13 Å^2
• 可自由旋转的化学键: 4