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

• ChemBase编号: 648123
• 分子式: C18H16ClFN4O2
• 平均质量: 374.7966432
• 单一同位素质量: 374.09458167
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)Cl)CC(=O)NCCF
• Canonical SMILES: FCCNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C18H16ClFN4O2/c19-14-6-8-15(9-7-14)24-18(26)23(12-16(25)21-11-10-20)17(22-24)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,21,25)
• InChIKey: KTPGASZJYRKKPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.554161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0993779
• LogD (pH = 7.4): 3.0993776
• Log P: 3.0993779
• 摩尔折射率: 95.6156 cm^3
• 极化性: 36.128544 Å^3
• 极化表面积: 65.01 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: 1.54
• LOG S: -3.25
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6