2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 389415
• 分子式: C13H14F3N5O3
• 平均质量: 345.2771696
• 单一同位素质量: 345.10487399
• SMILES: n12c(nc(n2)CC(=O)N2CC(C(F)(F)F)OCC2)nc(cc1O)C
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Cc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C13H14F3N5O3/c1-7-4-11(23)21-12(17-7)18-9(19-21)5-10(22)20-2-3-24-8(6-20)13(14,15)16/h4,8,23H,2-3,5-6H2,1H3
• InChIKey: QJOGFEKNQNTCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• 别名: 5-methyl-2-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 8.147061
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.024386
• LogD (pH = 7.4): 0.95602787
• Log P: 1.025336
• 摩尔折射率: 86.2095 cm^3
• 极化性: 27.656021 Å^3
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.66
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 3