N-{[1-(2,5-difluorophenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 614470
• 分子式: C17H14F2N4O
• 平均质量: 328.3160664
• 单一同位素质量: 328.11356753
• SMILES: n1(nc(nc1CNC(=O)C)c1ccccc1)c1cc(ccc1F)F
• Canonical SMILES: CC(=O)NCc1nc(nn1c1cc(F)ccc1F)c1ccccc1
• InChI: InChI=1S/C17H14F2N4O/c1-11(24)20-10-16-21-17(12-5-3-2-4-6-12)22-23(16)15-9-13(18)7-8-14(15)19/h2-9H,10H2,1H3,(H,20,24)
• InChIKey: LVGYXCDINJUGMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,5-difluorophenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(2,5-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: N-{[1-(2,5-difluorophenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.358343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1498678
• LogD (pH = 7.4): 3.1498654
• Log P: 3.14987
• 摩尔折射率: 96.6819 cm^3
• 极化性: 32.870556 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.91
• LOG S: -4.08
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4