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

• ChemBase编号: 505453
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: n1(c(nc(n1)CC(=O)N)CCc1nc(no1)c1cnccc1)c1ccccc1
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccccc1)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H17N7O2/c20-15(27)11-16-22-17(26(24-16)14-6-2-1-3-7-14)8-9-18-23-19(25-28-18)13-5-4-10-21-12-13/h1-7,10,12H,8-9,11H2,(H2,20,27)
• InChIKey: SRAMIUSRZWHDSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-phenyl-5-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(1-phenyl-5-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-triazol-3-yl)acetamide
• 别名: 2-{1-phenyl-5-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.407677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1896348
• LogD (pH = 7.4): 2.1954455
• Log P: 2.1955202
• 摩尔折射率: 113.4438 cm^3
• 极化性: 39.03639 Å^3
• 极化表面积: 125.61 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: 1
• Log P: 1.82
• LOG S: -3.49
• 极化表面积: 125.61 Å^2
• 可自由旋转的化学键: 7