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

• ChemBase编号: 283669
• 分子式: C9H6F3N3O2
• 平均质量: 245.1580496
• 单一同位素质量: 245.04121111
• SMILES: n12c(cc(n2)C(F)(F)F)nc(cc1C(=O)O)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H6F3N3O2/c1-4-2-5(8(16)17)15-7(13-4)3-6(14-15)9(10,11)12/h2-3H,1H3,(H,16,17)
• InChIKey: JSLOMZHLNUJZQT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09701841
• PubChem SID: 180669200
• PubChem CID: 25247864

理论计算性质

• Acid pKa: 3.3842437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47704226
• LogD (pH = 7.4): -1.7812277
• Log P: 1.6256256
• 摩尔折射率: 61.1005 cm^3
• 极化性: 18.036457 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): 1.889

产品相关信息

• 纯度: 95%