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

• ChemBase编号: 384611
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)NCCOc2nonc2C)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H19N7O3/c1-3-13-19-14(21-20-13)11-5-4-6-12(9-11)18-16(24)17-7-8-25-15-10(2)22-26-23-15/h4-6,9H,3,7-8H2,1-2H3,(H2,17,18,24)(H,19,20,21)
• InChIKey: SZDZDLKQJRBJHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.398029
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.828148
• LogD (pH = 7.4): 0.8288605
• Log P: 0.82925844
• 摩尔折射率: 107.6624 cm^3
• 极化性: 35.226913 Å^3
• 极化表面积: 130.85 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: 3
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 130.85 Å^2
• 可自由旋转的化学键: 7