5-(chloromethyl)-2-(trifluoromethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 231880
• 分子式: C7H4ClF3N4O
• 平均质量: 252.5810696
• 单一同位素质量: 252.00257311
• SMILES: n12c(nc(n1)C(F)(F)F)[nH]c(cc2=O)CCl
• Canonical SMILES: ClCc1cc(=O)n2c([nH]1)nc(n2)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3N4O/c8-2-3-1-4(16)15-6(12-3)13-5(14-15)7(9,10)11/h1H,2H2,(H,12,13,14)
• InChIKey: UVIJXEWJIYFVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(chloromethyl)-2-(trifluoromethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-(chloromethyl)-2-(trifluoromethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-(chloromethyl)-2-(trifluoromethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

登记号

• PubChem SID: 164287790
• PubChem CID: 2453618

理论计算性质

• Acid pKa: 10.326127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5334737
• LogD (pH = 7.4): 2.5329833
• Log P: 2.53348
• 摩尔折射率: 52.2694 cm^3
• 极化性: 17.41346 Å^3
• 极化表面积: 59.81 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): -0.618

产品相关信息

• 纯度: 95%