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

• ChemBase编号: 601354
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c(onc1CC)c1ccc(NC(=O)NCCc2n(cnn2)CC)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)NCCc1nncn1CC
• InChI: InChI=1S/C17H21N7O2/c1-3-14-21-16(26-23-14)12-5-7-13(8-6-12)20-17(25)18-10-9-15-22-19-11-24(15)4-2/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,20,25)
• InChIKey: UVUVMZFDDDLKKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.861599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7019031
• LogD (pH = 7.4): 1.7020617
• Log P: 1.7020651
• 摩尔折射率: 110.9187 cm^3
• 极化性: 36.345554 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.35
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7