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

• ChemBase编号: 625388
• 分子式: C15H18N8OS
• 平均质量: 358.42142
• 单一同位素质量: 358.13242824
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C15H18N8OS/c1-2-11-19-15(23-20-11)25-9-13(24)17-7-5-12-18-14(22-21-12)10-4-3-6-16-8-10/h3-4,6,8H,2,5,7,9H2,1H3,(H,17,24)(H,18,21,22)(H,19,20,23)
• InChIKey: YSJWBYLGSFZSHE-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-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.7955284
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6325479
• LogD (pH = 7.4): 1.4881749
• Log P: 1.6415042
• 摩尔折射率: 108.1088 cm^3
• 极化性: 36.44134 Å^3
• 极化表面积: 125.13 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: 6
• 质子供体: 3
• Log P: 0.4
• LOG S: -2.16
• 极化表面积: 125.13 Å^2
• 可自由旋转的化学键: 8