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

• ChemBase编号: 464750
• 分子式: C9H17N5O3S2
• 平均质量: 307.39298
• 单一同位素质量: 307.07728143
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCNS(=O)(=O)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C9H17N5O3S2/c1-3-7-12-9(14-13-7)18-6-8(15)10-4-5-11-19(2,16)17/h11H,3-6H2,1-2H3,(H,10,15)(H,12,13,14)
• InChIKey: NKLDMELXIVOCEO-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-(2-methanesulfonamidoethyl)acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methanesulfonamidoethyl)acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-{2-[(methylsulfonyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.24615
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.526046
• LogD (pH = 7.4): -0.5814048
• Log P: -0.5252788
• 摩尔折射率: 74.3487 cm^3
• 极化性: 28.82611 Å^3
• 极化表面积: 116.84 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: 5
• 质子供体: 3
• Log P: 0.02
• LOG S: -2.77
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 7