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

• ChemBase编号: 852152
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1n(cc(n1)CN1CCN(Cc2nc(on2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H21N7O/c1-14-18-17(20-25-14)13-23-9-7-22(8-10-23)11-15-12-24(21-19-15)16-5-3-2-4-6-16/h2-6,12H,7-11,13H2,1H3
• InChIKey: KPROJGNGIOSDKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0633472
• LogD (pH = 7.4): 1.5937824
• Log P: 1.6072402
• 摩尔折射率: 96.0274 cm^3
• 极化性: 36.364445 Å^3
• 极化表面积: 76.11 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: 7
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.13
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5