2-[(dimethylcarbamoyl)amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 827084
• 分子式: C9H16N6O2S
• 平均质量: 272.32734
• 单一同位素质量: 272.10554478
• SMILES: n1c([nH]nc1)SCCNC(=O)CNC(=O)N(C)C
• Canonical SMILES: O=C(CNC(=O)N(C)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C9H16N6O2S/c1-15(2)9(17)11-5-7(16)10-3-4-18-8-12-6-13-14-8/h6H,3-5H2,1-2H3,(H,10,16)(H,11,17)(H,12,13,14)
• InChIKey: YNFSGFVGUWGJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 7.4075127
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3311446
• LogD (pH = 7.4): -1.6128995
• Log P: -1.325922
• 摩尔折射率: 70.0221 cm^3
• 极化性: 25.899885 Å^3
• 极化表面积: 103.01 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: 3
• Log P: -0.94
• LOG S: -1.69
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6