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

• ChemBase编号: 426756
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C14H18N6O2S/c1-2-11-18-14(20-19-11)23-9-12(21)16-6-7-17-13(22)10-4-3-5-15-8-10/h3-5,8H,2,6-7,9H2,1H3,(H,16,21)(H,17,22)(H,18,19,20)
• InChIKey: PIAVPYBRYZMEKV-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-(pyridin-3-ylformamido)ethyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• 别名: N-[2-({2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 8.246387
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3359235
• LogD (pH = 7.4): 0.2856667
• Log P: 0.3418284
• 摩尔折射率: 89.2613 cm^3
• 极化性: 33.108513 Å^3
• 极化表面积: 112.66 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: 5
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.34
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 8