2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(pentan-3-yl)acetamide

• ChemBase编号: 653442
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)Cn1c(nn(c1=O)c1ccc(cc1)OC)c1ccccc1)CC
• InChI: InChI=1S/C22H26N4O3/c1-4-17(5-2)23-20(27)15-25-21(16-9-7-6-8-10-16)24-26(22(25)28)18-11-13-19(29-3)14-12-18/h6-14,17H,4-5,15H2,1-3H3,(H,23,27)
• InChIKey: FJGJFCZGZDQZCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(pentan-3-yl)acetamide
• IUPAC传统名: 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(pentan-3-yl)acetamide
• 别名: N-(1-ethylpropyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.804697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9550998
• LogD (pH = 7.4): 3.9550998
• Log P: 3.9550998
• 摩尔折射率: 110.8892 cm^3
• 极化性: 42.530815 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.26
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 8