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

• ChemBase编号: 777709
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)Cn1c(nn(c1=O)c1ccc(cc1)OC)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O3/c1-4-22(2)18(25)14-23-19(15-8-6-5-7-9-15)21-24(20(23)26)16-10-12-17(27-3)13-11-16/h5-13H,4,14H2,1-3H3
• InChIKey: YVRNUWHHDVYGFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.212498
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7171562
• LogD (pH = 7.4): 2.7171562
• Log P: 2.7171562
• 摩尔折射率: 102.3191 cm^3
• 极化性: 38.85281 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.43
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6