N-[(2-fluorophenyl)methyl]-2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 857560
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)NCc1c(F)cccc1
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCc1ccccc1F)c1ccccc1
• InChI: InChI=1S/C20H21FN4O2/c1-2-8-18-23-25(16-10-4-3-5-11-16)20(27)24(18)14-19(26)22-13-15-9-6-7-12-17(15)21/h3-7,9-12H,2,8,13-14H2,1H3,(H,22,26)
• InChIKey: PFVKMCVZQRQKTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4524486
• LogD (pH = 7.4): 3.4524484
• Log P: 3.4524486
• 摩尔折射率: 99.597 cm^3
• 极化性: 37.86187 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: 3.46
• LOG S: -4.84
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7