2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 785449
• 分子式: C15H17N5OS3
• 平均质量: 379.52338
• 单一同位素质量: 379.05952319
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H17N5OS3/c1-3-12-17-15(19-18-12)24-9-13(21)20(2)7-10-8-23-14(16-10)11-5-4-6-22-11/h4-6,8H,3,7,9H2,1-2H3,(H,17,18,19)
• InChIKey: IWXJLTHKQUEZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1625028
• LogD (pH = 7.4): 3.1071935
• Log P: 3.163296
• 摩尔折射率: 109.5411 cm^3
• 极化性: 37.87688 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.32
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7