2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[1-(thiophen-2-yl)ethyl]acetamide

• ChemBase编号: 844613
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC(c1sccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NC(c1cccs1)C
• InChI: InChI=1S/C18H20N4O2S/c1-13(16-9-6-10-25-16)19-17(23)12-22-18(24)21(14(2)20-22)11-15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3,(H,19,23)
• InChIKey: GIVAIZYBKJAUCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.487956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5606132
• LogD (pH = 7.4): 2.5606127
• Log P: 2.5606132
• 摩尔折射率: 96.2964 cm^3
• 极化性: 36.877026 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: 0.55
• LOG S: -2.27
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6