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

• ChemBase编号: 228868
• 分子式: C22H16F3N3O3
• 平均质量: 427.3759496
• 单一同位素质量: 427.11437605
• SMILES: c12n(nc(c1c(cc(n2)c1ccc(cc1)OC)C(=O)O)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(C(=O)O)c2c(n1)n(nc2C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H16F3N3O3/c1-12-19-17(21(29)30)11-18(13-6-8-16(31-2)9-7-13)26-20(19)28(27-12)15-5-3-4-14(10-15)22(23,24)25/h3-11H,1-2H3,(H,29,30)
• InChIKey: SCYMOSMMZSASPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 6-(4-methoxyphenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
• 别名: 6-(4-Methoxy-phenyl)-3-methyl-1-(3-trifluoromethyl-phenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• MDL号: MFCD06660564
• PubChem SID: 164284778
• PubChem CID: 5009983

理论计算性质

• Acid pKa: 3.5117617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7858427
• LogD (pH = 7.4): 1.3969333
• Log P: 4.769938
• 摩尔折射率: 107.5919 cm^3
• 极化性: 41.86683 Å^3
• 极化表面积: 77.24 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

• 纯度: 95%