2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 744081
• 分子式: C11H16N6O3S
• 平均质量: 312.34814
• 单一同位素质量: 312.1004594
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(CN1C(=O)NC(C1=O)(C)C)NCCSc1[nH]ncn1
• InChI: InChI=1S/C11H16N6O3S/c1-11(2)8(19)17(10(20)15-11)5-7(18)12-3-4-21-9-13-6-14-16-9/h6H,3-5H2,1-2H3,(H,12,18)(H,15,20)(H,13,14,16)
• InChIKey: ZHIQILMNGUQFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]acetamide
• 别名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.4074287
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.86335415
• LogD (pH = 7.4): -1.1451766
• Log P: -0.8581306
• 摩尔折射率: 77.3394 cm^3
• 极化性: 28.98533 Å^3
• 极化表面积: 120.08 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: 5
• 质子供体: 3
• Log P: -0.99
• LOG S: -1.94
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 6