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

• ChemBase编号: 743597
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)OC)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H20N4O3/c1-20-18(24)13-22-17(12-14-6-4-3-5-7-14)21-23(19(22)25)15-8-10-16(26-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,20,24)
• InChIKey: LKQOEPDERSTNFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.106839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1168375
• LogD (pH = 7.4): 2.1168375
• Log P: 2.1168375
• 摩尔折射率: 96.7252 cm^3
• 极化性: 37.02886 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 1.38
• LOG S: -2.95
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6