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

• ChemBase编号: 703371
• 分子式: C11H17N7O3
• 平均质量: 295.29778
• 单一同位素质量: 295.13928744
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1nn(c(n1)CC)C
• InChI: InChI=1S/C11H17N7O3/c1-4-8-14-10(16-18(8)2)15-11(19)12-5-7-13-9(6-20-3)21-17-7/h4-6H2,1-3H3,(H2,12,15,16,19)
• InChIKey: UWKXUABMESTMOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.677376
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.40433815
• LogD (pH = 7.4): 0.4043166
• Log P: 0.40433875
• 摩尔折射率: 87.219 cm^3
• 极化性: 26.948519 Å^3
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.17
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 6