2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase编号: 115078
• 分子式: C15H10F3N3O3
• 平均质量: 337.2534096
• 单一同位素质量: 337.06742586
• SMILES: n12c(c(c(n1)C)c1ccc(C(F)(F)F)cc1)[nH]cc(c2=O)C(=O)O
• Canonical SMILES: Cc1nn2c(c1c1ccc(cc1)C(F)(F)F)[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C15H10F3N3O3/c1-7-11(8-2-4-9(5-3-8)15(16,17)18)12-19-6-10(14(23)24)13(22)21(12)20-7/h2-6,19H,1H3,(H,23,24)
• InChIKey: ZCBRJWOBGDYLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC传统名: 2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• 别名: 2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid

登记号

• MDL号: MFCD16652847
• PubChem SID: 162099817
• PubChem CID: 45496376

理论计算性质

• Acid pKa: 3.5969186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45092276
• LogD (pH = 7.4): -0.99491125
• Log P: 2.3492537
• 摩尔折射率: 78.6026 cm^3
• 极化性: 29.142168 Å^3
• 极化表面积: 84.22 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

• 分配系数: 2.61676

产品相关信息

• 纯度: 95+%