2-[1-(2-fluorophenyl)-5-(2-methoxypyridin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 854155
• 分子式: C16H14FN5O2
• 平均质量: 327.3130632
• 单一同位素质量: 327.11315293
• SMILES: n1(c(nc(n1)CC(=O)N)c1cc(ncc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1nccc(c1)c1nc(nn1c1ccccc1F)CC(=O)N
• InChI: InChI=1S/C16H14FN5O2/c1-24-15-8-10(6-7-19-15)16-20-14(9-13(18)23)21-22(16)12-5-3-2-4-11(12)17/h2-8H,9H2,1H3,(H2,18,23)
• InChIKey: XCQILCICAYZDRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.85496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2720423
• LogD (pH = 7.4): 2.2721143
• Log P: 2.272115
• 摩尔折射率: 96.3223 cm^3
• 极化性: 32.995598 Å^3
• 极化表面积: 95.92 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.59
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 5