1-{2-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 526619
• 分子式: C12H13F3N4O
• 平均质量: 286.2530296
• 单一同位素质量: 286.10414572
• SMILES: n1(c(nc(n1)C)CCn1c(=O)cccc1)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)CCn1ccccc1=O)CC(F)(F)F
• InChI: InChI=1S/C12H13F3N4O/c1-9-16-10(19(17-9)8-12(13,14)15)5-7-18-6-3-2-4-11(18)20/h2-4,6H,5,7-8H2,1H3
• InChIKey: VEHPVVQALXKQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl}pyridin-2-one
• 别名: 1-{2-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6985636
• LogD (pH = 7.4): 1.698631
• Log P: 1.698632
• 摩尔折射率: 79.733 cm^3
• 极化性: 23.964151 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.01
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 5