1-(3,5-dimethylphenyl)-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase编号: 280320
• 分子式: C17H14F3N3O2
• 平均质量: 349.3071696
• 单一同位素质量: 349.10381136
• SMILES: c12c(n(nc2C)c2cc(cc(c2)C)C)ncc(c1C(F)(F)F)C(=O)O
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(c2c1ncc(c2C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C17H14F3N3O2/c1-8-4-9(2)6-11(5-8)23-15-13(10(3)22-23)14(17(18,19)20)12(7-21-15)16(24)25/h4-7H,1-3H3,(H,24,25)
• InChIKey: LPUVHRPRBMDVAU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09802209
• PubChem SID: 180665851
• PubChem CID: 17504253

理论计算性质

• Acid pKa: 3.6753185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0957806
• LogD (pH = 7.4): 0.6049596
• Log P: 3.9213762
• 摩尔折射率: 86.4469 cm^3
• 极化性: 32.049828 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): 3.919

产品相关信息

• 纯度: 95%