5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 122183
• 分子式: C16H12F3N3O2
• 平均质量: 335.2805896
• 单一同位素质量: 335.0881613
• SMILES: n12c(cc(nc1cc(n2)C(=O)O)c1ccc(cc1)CC)C(F)(F)F
• Canonical SMILES: CCc1ccc(cc1)c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H12F3N3O2/c1-2-9-3-5-10(6-4-9)11-7-13(16(17,18)19)22-14(20-11)8-12(21-22)15(23)24/h3-8H,2H2,1H3,(H,23,24)
• InChIKey: MKDOXRWEOJRIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• PubChem SID: 162216536
• PubChem CID: 4771477

理论计算性质

• Acid pKa: 3.1328142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1449583
• LogD (pH = 7.4): 1.0287521
• Log P: 4.485321
• 摩尔折射率: 90.9154 cm^3
• 极化性: 30.369959 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true