3-(1H-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 603506
• 分子式: C11H9F3N4O
• 平均质量: 270.2105696
• 单一同位素质量: 270.07284559
• SMILES: c1(nc[nH]n1)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1n[nH]cn1)NCC(F)(F)F
• InChI: InChI=1S/C11H9F3N4O/c12-11(13,14)5-15-10(19)8-3-1-2-7(4-8)9-16-6-17-18-9/h1-4,6H,5H2,(H,15,19)(H,16,17,18)
• InChIKey: GEIMXUIHOVHEES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-(1H-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-(1H-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.573936
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9234366
• LogD (pH = 7.4): 1.920669
• Log P: 1.9235157
• 摩尔折射率: 73.7558 cm^3
• 极化性: 22.459002 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.93
• LOG S: -2.82
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4