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

• ChemBase编号: 472329
• 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(C(C)C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)NC(C(C)C)C)c1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-15(2)16(3)23-20(27)14-25-21(17-8-6-5-7-9-17)24-26(22(25)28)18-10-12-19(29-4)13-11-18/h5-13,15-16H,14H2,1-4H3,(H,23,27)
• InChIKey: BFAGPOREHFDWRP-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-(3-methylbutan-2-yl)acetamide
• IUPAC传统名: 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(3-methylbutan-2-yl)acetamide
• 别名: N-(1,2-dimethylpropyl)-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: 14.80467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7975502
• LogD (pH = 7.4): 3.7975502
• Log P: 3.7975502
• 摩尔折射率: 110.8368 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.11
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7