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

• ChemBase编号: 640979
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)Cn1c(nn(c1=O)c1ccc(cc1)OC)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O3/c1-4-14-23(2)19(26)15-24-20(16-8-6-5-7-9-16)22-25(21(24)27)17-10-12-18(28-3)13-11-17/h5-13H,4,14-15H2,1-3H3
• InChIKey: GRWGOLPEBREZAX-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-methyl-N-propylacetamide
• IUPAC传统名: 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-propylacetamide
• 别名: 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-methyl-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 15.209876
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2396786
• LogD (pH = 7.4): 3.2396786
• Log P: 3.2396786
• 摩尔折射率: 106.8431 cm^3
• 极化性: 40.691494 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 0.82
• LOG S: -2.67
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7