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

• ChemBase编号: 320924
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCc1nc(no1)c1ccc(cc1)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C17H21N7O2/c1-4-13-19-16(22-24(13)3)21-17(25)18-10-9-14-20-15(23-26-14)12-7-5-11(2)6-8-12/h5-8H,4,9-10H2,1-3H3,(H2,18,21,22,25)
• InChIKey: GTPKUKBJOZWILY-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-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.690585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1678348
• LogD (pH = 7.4): 3.167814
• Log P: 3.1678355
• 摩尔折射率: 121.2929 cm^3
• 极化性: 36.26789 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.79
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6