2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 606701
• 分子式: C11H13N5O2S
• 平均质量: 279.31822
• 单一同位素质量: 279.07899568
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(C(=O)c1cccn1C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C11H13N5O2S/c1-16-5-2-3-8(16)9(17)10(18)12-4-6-19-11-13-7-14-15-11/h2-3,5,7H,4,6H2,1H3,(H,12,18)(H,13,14,15)
• InChIKey: ZWSRBYOFASJGAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.407505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5977265
• LogD (pH = 7.4): 0.31596622
• Log P: 0.6029492
• 摩尔折射率: 73.8935 cm^3
• 极化性: 27.09589 Å^3
• 极化表面积: 92.67 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: 2
• Log P: -0.35
• LOG S: -2.25
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6