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

• ChemBase编号: 567731
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1c(NC(=O)N(CCc2nc(on2)C)C)[nH]nc1Cc1ccccc1
• Canonical SMILES: O=C(N(CCc1noc(n1)C)C)Nc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H19N7O2/c1-11-17-13(22-25-11)8-9-23(2)16(24)19-15-18-14(20-21-15)10-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H2,18,19,20,21,24)
• InChIKey: ZBSYPRHMMOLWLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5782514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.591179
• LogD (pH = 7.4): 2.3817656
• Log P: 2.5946896
• 摩尔折射率: 94.9517 cm^3
• 极化性: 33.85366 Å^3
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.39
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 6