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

• ChemBase编号: 784776
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H17N7O2/c1-10-17-14(20-22(10)2)19-15(23)16-9-12-18-13(24-21-12)8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H2,16,19,20,23)
• InChIKey: AOQIHDFLXDDBSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.678628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7910553
• LogD (pH = 7.4): 1.7910339
• Log P: 1.791056
• 摩尔折射率: 100.8606 cm^3
• 极化性: 31.947302 Å^3
• 极化表面积: 110.76 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: 0.95
• LOG S: -2.4
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5