2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 517465
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1cscc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCc1cscc1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2S/c1-2-20-16(14-6-4-3-5-7-14)19-21(17(20)23)11-15(22)18-10-13-8-9-24-12-13/h3-9,12H,2,10-11H2,1H3,(H,18,22)
• InChIKey: MVVVIPDGLKMECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.901826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.498108
• LogD (pH = 7.4): 2.498108
• Log P: 2.498108
• 摩尔折射率: 92.9 cm^3
• 极化性: 35.02704 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.3
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6