1-[7-hydroxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 61077
• 分子式: C8H5F3N4O2
• 平均质量: 246.1461096
• 单一同位素质量: 246.03646008
• SMILES: n12c(nc(n1)C(F)(F)F)ncc(c2O)C(=O)C
• Canonical SMILES: CC(=O)c1cnc2n(c1O)nc(n2)C(F)(F)F
• InChI: InChI=1S/C8H5F3N4O2/c1-3(16)4-2-12-7-13-6(8(9,10)11)14-15(7)5(4)17/h2,17H,1H3
• InChIKey: CCLNLZJQVLNBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-hydroxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 1-[7-hydroxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• 别名: 1-[7-Hydroxy-2-(trifluoromethyl)[1,2,4]triazolo-[1,5-a]pyrimidin-6-yl]ethanone

登记号

• MDL号: MFCD19103605
• PubChem SID: 162026818
• PubChem CID: 50878132

理论计算性质

• Acid pKa: 8.818367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7834785
• LogD (pH = 7.4): 1.767952
• Log P: 1.7836803
• 摩尔折射率: 60.8765 cm^3
• 极化性: 17.524237 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