3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase编号: 725905
• 分子式: C13H14N8O2
• 平均质量: 314.30266
• 单一同位素质量: 314.12397173
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1nc(no1)c1cnccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C13H14N8O2/c1-8-16-12(19-21(8)2)18-13(22)15-7-10-17-11(20-23-10)9-4-3-5-14-6-9/h3-6H,7H2,1-2H3,(H2,15,18,19,22)
• InChIKey: XQOZGVJAORGCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-3-yl)-1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.677792
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5887345
• LogD (pH = 7.4): 0.5944157
• Log P: 0.5945111
• 摩尔折射率: 104.7685 cm^3
• 极化性: 30.002867 Å^3
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.63
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 4