N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 410281
• 分子式: C12H11F3N4O2
• 平均质量: 300.2365496
• 单一同位素质量: 300.08341027
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H11F3N4O2/c1-6(9-17-11(21)19-18-9)16-10(20)7-4-2-3-5-8(7)12(13,14)15/h2-6H,1H3,(H,16,20)(H2,17,18,19,21)
• InChIKey: QHTPBZBPCOIBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
• 别名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.652642
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6328299
• LogD (pH = 7.4): 1.4606956
• Log P: 1.6356455
• 摩尔折射率: 67.1072 cm^3
• 极化性: 24.262375 Å^3
• 极化表面积: 82.59 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: 3
• Log P: 0.56
• LOG S: -1.87
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4