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

• ChemBase编号: 326108
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1c([nH]nc1CC)SCC(=O)NC(c1occc1)c1ccccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2S/c1-2-14-18-17(21-20-14)24-11-15(22)19-16(13-9-6-10-23-13)12-7-4-3-5-8-12/h3-10,16H,2,11H2,1H3,(H,19,22)(H,18,20,21)
• InChIKey: WRHQEERSVKWCCQ-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-[furan-2-yl(phenyl)methyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[furan-2-yl(phenyl)methyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[2-furyl(phenyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3348298
• LogD (pH = 7.4): 3.2794852
• Log P: 3.3355968
• 摩尔折射率: 94.6404 cm^3
• 极化性: 35.720486 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.95
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7