3-methyl-6-(2,4,5-trimethoxyphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 224235
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c12c(c(cc(n1)c1c(cc(c(c1)OC)OC)OC)C(=O)O)c(n[nH]2)C
• Canonical SMILES: COc1cc(OC)c(cc1c1nc2[nH]nc(c2c(c1)C(=O)O)C)OC
• InChI: InChI=1S/C17H17N3O5/c1-8-15-10(17(21)22)5-11(18-16(15)20-19-8)9-6-13(24-3)14(25-4)7-12(9)23-2/h5-7H,1-4H3,(H,21,22)(H,18,19,20)
• InChIKey: MDCRVYAKCSABKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(2,4,5-trimethoxyphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 3-methyl-6-(2,4,5-trimethoxyphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• PubChem SID: 164280145
• PubChem CID: 51052219

理论计算性质

• Acid pKa: 3.5221326
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.18842752
• LogD (pH = 7.4): -1.5776854
• Log P: 1.6389347
• 摩尔折射率: 89.8703 cm^3
• 极化性: 35.698658 Å^3
• 极化表面积: 106.56 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

• 分类: Derivatives & analogs of Natural Compounds