6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 224166
• 分子式: C16H15N3O5
• 平均质量: 329.3074
• 单一同位素质量: 329.1011706
• SMILES: c12c(c(cc(n1)c1cc(c(c(c1)OC)O)OC)C(=O)O)c(n[nH]2)C
• Canonical SMILES: COc1cc(cc(c1O)OC)c1cc(C(=O)O)c2c(n1)[nH]nc2C
• InChI: InChI=1S/C16H15N3O5/c1-7-13-9(16(21)22)6-10(17-15(13)19-18-7)8-4-11(23-2)14(20)12(5-8)24-3/h4-6,20H,1-3H3,(H,21,22)(H,17,18,19)
• InChIKey: XCDGUDNQKNQJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• PubChem SID: 164280076
• PubChem CID: 51052151

理论计算性质

• Acid pKa: 3.5238686
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.33332267
• LogD (pH = 7.4): -1.7342933
• Log P: 1.4916924
• 摩尔折射率: 85.388 cm^3
• 极化性: 33.790253 Å^3
• 极化表面积: 117.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds