3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

• ChemBase编号: 250689
• 分子式: C11H11F3N4O2
• 平均质量: 288.2258496
• 单一同位素质量: 288.08341027
• SMILES: c12n(nc(n1)C(F)(F)F)c(c(c(n2)C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)nc(n2)C(F)(F)F
• InChI: InChI=1S/C11H11F3N4O2/c1-5-7(3-4-8(19)20)6(2)18-10(15-5)16-9(17-18)11(12,13)14/h3-4H2,1-2H3,(H,19,20)
• InChIKey: RXGDIZGVBPYXKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• IUPAC传统名: 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• 别名: 3-[5,7-dimethyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

登记号

• MDL号: MFCD07685902
• PubChem SID: 164306599
• PubChem CID: 7131366

理论计算性质

• Acid pKa: 3.8426664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7310662
• LogD (pH = 7.4): -0.8800852
• Log P: 2.3928256
• 摩尔折射率: 74.8893 cm^3
• 极化性: 22.574142 Å^3
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 123 - 125°C
• 疏水性(logP): 1.415

产品相关信息

• 纯度: 95%