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

• ChemBase编号: 634731
• 分子式: C14H17FN4O
• 平均质量: 276.3093832
• 单一同位素质量: 276.1386394
• SMILES: n1(c(nc(n1)C)CCCNC(=O)C)c1ccc(cc1)F
• Canonical SMILES: CC(=O)NCCCc1nc(nn1c1ccc(cc1)F)C
• InChI: InChI=1S/C14H17FN4O/c1-10-17-14(4-3-9-16-11(2)20)19(18-10)13-7-5-12(15)6-8-13/h5-8H,3-4,9H2,1-2H3,(H,16,20)
• InChIKey: AITOIXIZZHRUDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.065987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6246045
• LogD (pH = 7.4): 1.624639
• Log P: 1.6246395
• 摩尔折射率: 75.1332 cm^3
• 极化性: 28.373665 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.2
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5