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

• ChemBase编号: 786285
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)Cc1nc(nn1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H17FN4O2/c1-12-20-17(23(22-12)15-7-3-13(19)4-8-15)11-18(24)21-14-5-9-16(25-2)10-6-14/h3-10H,11H2,1-2H3,(H,21,24)
• InChIKey: VIBYLOBFBVFHEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.378475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3182147
• LogD (pH = 7.4): 3.3182366
• Log P: 3.318237
• 摩尔折射率: 93.9599 cm^3
• 极化性: 34.944397 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.04
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5