2-[1-(4-chlorophenyl)-5-oxo-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(2,2-difluoroethyl)acetamide

• ChemBase编号: 612497
• 分子式: C15H17ClF2N4O2
• 平均质量: 358.7708864
• 单一同位素质量: 358.10080992
• SMILES: n1(c(=O)n(nc1CCC)c1ccc(cc1)Cl)CC(=O)NCC(F)F
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCC(F)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H17ClF2N4O2/c1-2-3-13-20-22(11-6-4-10(16)5-7-11)15(24)21(13)9-14(23)19-8-12(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,19,23)
• InChIKey: YVWWBCDLHDERBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chlorophenyl)-5-oxo-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(2,2-difluoroethyl)acetamide
• IUPAC传统名: 2-[1-(4-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]-N-(2,2-difluoroethyl)acetamide
• 别名: 2-[1-(4-chlorophenyl)-5-oxo-3-propyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(2,2-difluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.644635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.655651
• LogD (pH = 7.4): 2.6554348
• Log P: 2.655654
• 摩尔折射率: 84.1332 cm^3
• 极化性: 31.956085 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.28
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7