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

• ChemBase编号: 576548
• 分子式: C11H16N6OS2
• 平均质量: 312.41434
• 单一同位素质量: 312.08270116
• SMILES: n1(c(nnc1)SCC(=O)NCCSc1n(ccn1)C)C
• Canonical SMILES: O=C(CSc1nncn1C)NCCSc1nccn1C
• InChI: InChI=1S/C11H16N6OS2/c1-16-5-3-13-10(16)19-6-4-12-9(18)7-20-11-15-14-8-17(11)2/h3,5,8H,4,6-7H2,1-2H3,(H,12,18)
• InChIKey: OIYMBZXSSWKDSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.812767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20420578
• LogD (pH = 7.4): -0.029329194
• Log P: -0.026441157
• 摩尔折射率: 83.6849 cm^3
• 极化性: 30.972353 Å^3
• 极化表面积: 77.63 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: 0.46
• LOG S: -1.87
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7