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

• ChemBase编号: 703850
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)N(Cc2nc(on2)C)CC)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)c1nnc([nH]1)C)Cc1noc(n1)C
• InChI: InChI=1S/C16H19N7O2/c1-4-23(9-14-18-11(3)25-22-14)16(24)19-13-7-5-6-12(8-13)15-17-10(2)20-21-15/h5-8H,4,9H2,1-3H3,(H,19,24)(H,17,20,21)
• InChIKey: WQIYVIVEKXYJBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.521628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0987855
• LogD (pH = 7.4): 1.0998805
• Log P: 1.1001812
• 摩尔折射率: 106.0331 cm^3
• 极化性: 34.503834 Å^3
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.95
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 5