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

• ChemBase编号: 337378
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1c(OC)cccc1)CC(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1ccccc1OC)C
• InChI: InChI=1S/C21H24N4O3/c1-4-23(2)20(26)15-24-19(14-16-10-6-5-7-11-16)22-25(21(24)27)17-12-8-9-13-18(17)28-3/h5-13H,4,14-15H2,1-3H3
• InChIKey: YAZXSHWPNGSSMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.224543
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6973214
• LogD (pH = 7.4): 2.6973214
• Log P: 2.6973214
• 摩尔折射率: 106.3705 cm^3
• 极化性: 40.708275 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: 2.43
• LOG S: -4.05
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7