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

• ChemBase编号: 253942
• 分子式: C9H6F3N3O2
• 平均质量: 245.1580496
• 单一同位素质量: 245.04121111
• SMILES: n12c(c(cnc1cc(n2)C)C(=O)O)C(F)(F)F
• Canonical SMILES: Cc1nn2c(c1)ncc(c2C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H6F3N3O2/c1-4-2-6-13-3-5(8(16)17)7(9(10,11)12)15(6)14-4/h2-3H,1H3,(H,16,17)
• InChIKey: BLVZYEUUUQGPHN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 691868-52-7
• MDL号: MFCD03102467
• PubChem SID: 164309852
• PubChem CID: 2768067

理论计算性质

• Acid pKa: 3.5520823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7229034
• LogD (pH = 7.4): -2.1263132
• Log P: 1.0634139
• 摩尔折射率: 61.4725 cm^3
• 极化性: 18.0304 Å^3
• 极化表面积: 67.49 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): 1.298

产品相关信息

• 纯度: 95%