2-[5-oxo-4-(2-phenylethyl)-3-(thiophen-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase编号: 784831
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1(c(=O)n(nc1Cc1cscc1)CC(=O)N)CCc1ccccc1
• Canonical SMILES: NC(=O)Cn1nc(n(c1=O)CCc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C17H18N4O2S/c18-15(22)11-21-17(23)20(8-6-13-4-2-1-3-5-13)16(19-21)10-14-7-9-24-12-14/h1-5,7,9,12H,6,8,10-11H2,(H2,18,22)
• InChIKey: ZQNCNGSBAQFDCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.502529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1864505
• LogD (pH = 7.4): 2.1864505
• Log P: 2.1864505
• 摩尔折射率: 92.0611 cm^3
• 极化性: 35.042213 Å^3
• 极化表面积: 79.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.28
• 极化表面积: 82.91 Å^2
• 可自由旋转的化学键: 7