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

• ChemBase编号: 751720
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C18H18N4O3/c1-19-16(23)12-21-17(13-6-4-3-5-7-13)20-22(18(21)24)14-8-10-15(25-2)11-9-14/h3-11H,12H2,1-2H3,(H,19,23)
• InChIKey: IQZHCEUCYZUMCD-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-methylacetamide
• IUPAC传统名: 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methylacetamide
• 别名: 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: 14.8207245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.136672
• LogD (pH = 7.4): 2.136672
• Log P: 2.136672
• 摩尔折射率: 92.6738 cm^3
• 极化性: 35.177696 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.51
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5