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

• ChemBase编号: 592557
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: n1c([nH]nc1CC)SCC(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C16H18N6OS/c1-2-14-19-16(21-20-14)24-11-15(23)17-10-12-6-3-4-7-13(12)22-9-5-8-18-22/h3-9H,2,10-11H2,1H3,(H,17,23)(H,19,20,21)
• InChIKey: YTLVEACYQZVCCW-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-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-{[2-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[2-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.246376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4869287
• LogD (pH = 7.4): 2.431655
• Log P: 2.4877522
• 摩尔折射率: 96.3284 cm^3
• 极化性: 36.33372 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.55
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7