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

• ChemBase编号: 250531
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c12c(n(nc2)Cc2ccc(cc2)CC)nc(cc1C(=O)O)C
• Canonical SMILES: CCc1ccc(cc1)Cn1ncc2c1nc(C)cc2C(=O)O
• InChI: InChI=1S/C17H17N3O2/c1-3-12-4-6-13(7-5-12)10-20-16-15(9-18-20)14(17(21)22)8-11(2)19-16/h4-9H,3,10H2,1-2H3,(H,21,22)
• InChIKey: YXAPTGNGBICIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• 别名: 1-(4-ethylbenzyl)-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• MDL号: MFCD07352289
• PubChem SID: 164306441
• PubChem CID: 7131207

理论计算性质

• Acid pKa: 3.5237768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0713996
• LogD (pH = 7.4): -0.32727203
• Log P: 3.0411897
• 摩尔折射率: 95.1873 cm^3
• 极化性: 32.137897 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.21

产品相关信息

• 纯度: 95%