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

• ChemBase编号: 533723
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)c1cc(NC(=O)C)cc(NC(=O)C)c1
• Canonical SMILES: CC(=O)Nc1cc(NC(=O)C)cc(c1)c1nc(nn1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H18FN5O2/c1-11-21-19(25(24-11)18-6-4-15(20)5-7-18)14-8-16(22-12(2)26)10-17(9-14)23-13(3)27/h4-10H,1-3H3,(H,22,26)(H,23,27)
• InChIKey: ZTQZPTPJAXHXMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.506241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6952393
• LogD (pH = 7.4): 2.6952698
• Log P: 2.6952705
• 摩尔折射率: 113.2622 cm^3
• 极化性: 37.976475 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4