3-methyl-1-(4-methylphenyl)-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 230899
• 分子式: C21H17N3O2
• 平均质量: 343.37858
• 单一同位素质量: 343.1320768
• SMILES: c12n(nc(c1c(cc(n2)c1ccccc1)C(=O)O)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(c2c1nc(cc2C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C21H17N3O2/c1-13-8-10-16(11-9-13)24-20-19(14(2)23-24)17(21(25)26)12-18(22-20)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,25,26)
• InChIKey: WZTUEUPFBCQGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(4-methylphenyl)-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 3-methyl-1-(4-methylphenyl)-6-phenylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• 别名: 3-Methyl-6-phenyl-1-p-tolyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• MDL号: MFCD03948174
• PubChem SID: 164286809
• PubChem CID: 2339175

理论计算性质

• Acid pKa: 3.5116773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5790243
• LogD (pH = 7.4): 1.1901578
• Log P: 4.563182
• 摩尔折射率: 100.1962 cm^3
• 极化性: 40.21551 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.72

产品相关信息

• 纯度: 95%