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

• ChemBase编号: 31827
• 分子式: C8H5F3N4O2
• 平均质量: 246.1461096
• 单一同位素质量: 246.03646008
• SMILES: c1(nc2n(n1)c(c(cn2)C(=O)O)C)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnc2n(c1C)nc(n2)C(F)(F)F
• InChI: InChI=1S/C8H5F3N4O2/c1-3-4(5(16)17)2-12-7-13-6(8(9,10)11)14-15(3)7/h2H,1H3,(H,16,17)
• InChIKey: XMZDVMZVCFFJNA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09439068
• PubChem SID: 160995134
• PubChem CID: 16653148

理论计算性质

• Acid pKa: 3.4747462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32231405
• LogD (pH = 7.4): -1.7303553
• Log P: 1.6953707
• 摩尔折射率: 61.6454 cm^3
• 极化性: 17.313774 Å^3
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false