1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 660613
• 分子式: C12H8F3N5O
• 平均质量: 295.2200296
• 单一同位素质量: 295.06809456
• SMILES: n1c2n(nc1Cn1c(=O)c(C(F)(F)F)ccc1)cccn2
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C12H8F3N5O/c13-12(14,15)8-3-1-5-19(10(8)21)7-9-17-11-16-4-2-6-20(11)18-9/h1-6H,7H2
• InChIKey: HDTJNURJZQFVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7967198
• LogD (pH = 7.4): 1.7967215
• Log P: 1.7967215
• 摩尔折射率: 79.9018 cm^3
• 极化性: 23.917818 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.84
• 极化表面积: 65.08 Å^2
• 可自由旋转的化学键: 3