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

• ChemBase编号: 852780
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1c([nH]nc1CC)SCC(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C17H20N6OS/c1-2-15-20-17(22-21-15)25-12-16(24)19-14(11-23-10-6-9-18-23)13-7-4-3-5-8-13/h3-10,14H,2,11-12H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: RKWFSIWFHWEIHS-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-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6907167
• LogD (pH = 7.4): 2.6355147
• Log P: 2.6916142
• 摩尔折射率: 110.6293 cm^3
• 极化性: 37.507584 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.81
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8