2-(1H-1,2,4-triazol-3-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}benzamide

• ChemBase编号: 670944
• 分子式: C17H13F3N4O
• 平均质量: 346.3065296
• 单一同位素质量: 346.10414572
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCc2c(C(F)(F)F)cccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H13F3N4O/c18-17(19,20)14-8-4-1-5-11(14)9-21-16(25)13-7-3-2-6-12(13)15-22-10-23-24-15/h1-8,10H,9H2,(H,21,25)(H,22,23,24)
• InChIKey: VFOGDOQXQDZCHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,4-triazol-3-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}benzamide
• IUPAC传统名: 2-(1H-1,2,4-triazol-3-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}benzamide
• 别名: 2-(1H-1,2,4-triazol-3-yl)-N-[2-(trifluoromethyl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.829063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.580231
• LogD (pH = 7.4): 3.564892
• Log P: 3.58047
• 摩尔折射率: 98.892 cm^3
• 极化性: 31.855421 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.46
• LOG S: -3.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5