5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 12774
• 分子式: C9H10F3N3O2
• 平均质量: 249.1898096
• 单一同位素质量: 249.07251124
• SMILES: C1C(Nc2n(C1C(F)(F)F)nc(c2)C(=O)O)C
• Canonical SMILES: CC1CC(n2c(N1)cc(n2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H10F3N3O2/c1-4-2-6(9(10,11)12)15-7(13-4)3-5(14-15)8(16)17/h3-4,6,13H,2H2,1H3,(H,16,17)
• InChIKey: FSBMSOUGCFEYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid; 5-Methyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• MDL号: MFCD01922301
• PubChem SID: 160976081
• PubChem CID: 5764262

理论计算性质

• Acid pKa: 3.9164674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26658255
• LogD (pH = 7.4): -1.8802446
• Log P: 1.3264813
• 摩尔折射率: 63.7282 cm^3
• 极化性: 18.727476 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.821

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%