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

• ChemBase编号: 510935
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(nc(no1)CC)c1c(NC(=O)NCc2n(cnn2)CCC)cccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccccc1c1onc(n1)CC
• InChI: InChI=1S/C17H21N7O2/c1-3-9-24-11-19-22-15(24)10-18-17(25)20-13-8-6-5-7-12(13)16-21-14(4-2)23-26-16/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,20,25)
• InChIKey: PKNHTJXGDZBMGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.087413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0043752
• LogD (pH = 7.4): 2.0044837
• Log P: 2.0044937
• 摩尔折射率: 110.7433 cm^3
• 极化性: 36.34938 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: 2.88
• LOG S: -4.25
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7