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

• ChemBase编号: 743402
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: c1(nonc1C)OCCNC(=O)Nc1cc(n2cnnc2)ccc1CC
• Canonical SMILES: CCc1ccc(cc1NC(=O)NCCOc1nonc1C)n1cnnc1
• InChI: InChI=1S/C16H19N7O3/c1-3-12-4-5-13(23-9-18-19-10-23)8-14(12)20-16(24)17-6-7-25-15-11(2)21-26-22-15/h4-5,8-10H,3,6-7H2,1-2H3,(H2,17,20,24)
• InChIKey: QJBFCEYTYIWKOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4360485
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8203765
• LogD (pH = 7.4): 0.8205101
• Log P: 0.8205122
• 摩尔折射率: 108.129 cm^3
• 极化性: 35.22893 Å^3
• 极化表面积: 119.99 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: 2
• Log P: 1.59
• LOG S: -3.16
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 7