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

• ChemBase编号: 749705
• 分子式: C15H17N7O2S
• 平均质量: 359.40618
• 单一同位素质量: 359.11644382
• SMILES: n1c(noc1C(NC(=O)CSc1nc(n[nH]1)CC)C)c1ncccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NC(c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H17N7O2S/c1-3-11-18-15(21-20-11)25-8-12(23)17-9(2)14-19-13(22-24-14)10-6-4-5-7-16-10/h4-7,9H,3,8H2,1-2H3,(H,17,23)(H,18,20,21)
• InChIKey: LGUZZMSJJAPMOC-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-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.517633
• LogD (pH = 7.4): 2.4622905
• Log P: 2.5184
• 摩尔折射率: 105.2859 cm^3
• 极化性: 35.66524 Å^3
• 极化表面积: 122.48 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: 7
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.4
• 极化表面积: 122.48 Å^2
• 可自由旋转的化学键: 7