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

• ChemBase编号: 446994
• 分子式: C12H16N6OS
• 平均质量: 292.36004
• 单一同位素质量: 292.11063016
• SMILES: n1c([nH]nc1CC)SCC(=O)NC(c1ncncc1)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NC(c1ccncn1)C
• InChI: InChI=1S/C12H16N6OS/c1-3-10-16-12(18-17-10)20-6-11(19)15-8(2)9-4-5-13-7-14-9/h4-5,7-8H,3,6H2,1-2H3,(H,15,19)(H,16,17,18)
• InChIKey: GJJHDTVJJKLEFN-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-[1-(pyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[1-(4-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1625395
• LogD (pH = 7.4): 1.107229
• Log P: 1.1633284
• 摩尔折射率: 78.6027 cm^3
• 极化性: 29.35354 Å^3
• 极化表面积: 96.45 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: 2
• Log P: -0.03
• LOG S: -2.97
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5