1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 448755
• 分子式: C10H9F3N4O
• 平均质量: 258.1998696
• 单一同位素质量: 258.07284559
• SMILES: c1(c(=O)n(ccc1)CCn1cnnc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)CCn1cnnc1
• InChI: InChI=1S/C10H9F3N4O/c11-10(12,13)8-2-1-3-17(9(8)18)5-4-16-6-14-15-7-16/h1-3,6-7H,4-5H2
• InChIKey: QTFNAHRJJWAOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)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): -0.053281154
• LogD (pH = 7.4): -0.05301262
• Log P: -0.053009197
• 摩尔折射率: 60.3883 cm^3
• 极化性: 20.527473 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.62
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4