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

• ChemBase编号: 574069
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1cc(ccc1)C)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1cccc(c1)C
• InChI: InChI=1S/C19H20N4O2/c1-14-7-6-10-16(11-14)23-19(25)22(13-18(24)20-2)17(21-23)12-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H,20,24)
• InChIKey: OGEOMBSGDADOSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.420737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7879303
• LogD (pH = 7.4): 2.78793
• Log P: 2.7879303
• 摩尔折射率: 95.3032 cm^3
• 极化性: 36.26521 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.0
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5