2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid

• ChemBase编号: 253192
• 分子式: C10H9F3N4O2
• 平均质量: 274.1992696
• 单一同位素质量: 274.06776021
• SMILES: c12n(nc(n1)C(F)(F)F)c(c(c(n2)C)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(C)nc2n(c1C)nc(n2)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4O2/c1-4-6(3-7(18)19)5(2)17-9(14-4)15-8(16-17)10(11,12)13/h3H2,1-2H3,(H,18,19)
• InChIKey: YMGVPUQKMKKFEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
• IUPAC传统名: [5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
• 别名: [5,7-dimethyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid

登记号

• MDL号: MFCD08729250
• PubChem SID: 164309102
• PubChem CID: 16227688

理论计算性质

• Acid pKa: 3.643377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11789644
• LogD (pH = 7.4): -1.3923982
• Log P: 1.9725864
• 摩尔折射率: 70.2883 cm^3
• 极化性: 20.794619 Å^3
• 极化表面积: 80.38 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

• 疏水性(logP): 0.926

产品相关信息

• 纯度: 95%