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

• ChemBase编号: 517723
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCNc1cnccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCNc1cccnc1
• InChI: InChI=1S/C13H18N6OS/c1-2-11-17-13(19-18-11)21-9-12(20)16-7-6-15-10-4-3-5-14-8-10/h3-5,8,15H,2,6-7,9H2,1H3,(H,16,20)(H,17,18,19)
• InChIKey: AKSCYLNWVQLEPK-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-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[2-(pyridin-3-ylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.247238
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6051463
• LogD (pH = 7.4): 0.823664
• Log P: 0.8851816
• 摩尔折射率: 85.48 cm^3
• 极化性: 31.372622 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 1.62
• LOG S: -2.82
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8