2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)acetamide

• ChemBase编号: 478310
• 分子式: C16H22N4OS2
• 平均质量: 350.50208
• 单一同位素质量: 350.12350334
• SMILES: n1c([nH]nc1C)SCC(=O)N(Cc1cc(SC)ccc1)C(C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CSc1[nH]nc(n1)C)C(C)C
• InChI: InChI=1S/C16H22N4OS2/c1-11(2)20(9-13-6-5-7-14(8-13)22-4)15(21)10-23-16-17-12(3)18-19-16/h5-8,11H,9-10H2,1-4H3,(H,17,18,19)
• InChIKey: YCGRECFGAIZVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: N-isopropyl-N-[3-(methylthio)benzyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.308696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4972627
• LogD (pH = 7.4): 3.4489017
• Log P: 3.4979308
• 摩尔折射率: 100.1628 cm^3
• 极化性: 37.821182 Å^3
• 极化表面积: 61.88 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: 3.23
• LOG S: -4.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7