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

• ChemBase编号: 776779
• 分子式: C18H14F4N4O
• 平均质量: 378.3235728
• 单一同位素质量: 378.11037397
• SMILES: n1(c(nc(n1)CC(=O)N)Cc1cc(C(F)(F)F)ccc1)c1cc(F)ccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cc1cccc(c1)C(F)(F)F)c1cccc(c1)F
• InChI: InChI=1S/C18H14F4N4O/c19-13-5-2-6-14(9-13)26-17(24-16(25-26)10-15(23)27)8-11-3-1-4-12(7-11)18(20,21)22/h1-7,9H,8,10H2,(H2,23,27)
• InChIKey: ILHJCIZZPRKMPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9166443
• LogD (pH = 7.4): 3.9166923
• Log P: 3.9166927
• 摩尔折射率: 91.7372 cm^3
• 极化性: 33.585014 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.45
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6