2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

• ChemBase编号: 852991
• 分子式: C11H15N5OS2
• 平均质量: 297.3997
• 单一同位素质量: 297.07180213
• SMILES: c1(ncn[nH]1)C(NC(=O)Cc1nc(sc1)SCC)C
• Canonical SMILES: CC(c1ncn[nH]1)NC(=O)Cc1csc(n1)SCC
• InChI: InChI=1S/C11H15N5OS2/c1-3-18-11-15-8(5-19-11)4-9(17)14-7(2)10-12-6-13-16-10/h5-7H,3-4H2,1-2H3,(H,14,17)(H,12,13,16)
• InChIKey: WAHGYEZBNRJIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.223587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6210599
• LogD (pH = 7.4): 1.5627868
• Log P: 1.621936
• 摩尔折射率: 77.2459 cm^3
• 极化性: 29.03372 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 0.63
• LOG S: -1.91
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6