1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 484422
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c1(nonc1C)N1CCN(Cc2c(n[nH]c2)c2ccc(cc2)c2ccccc2)CC1
• Canonical SMILES: Cc1nonc1N1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H24N6O/c1-17-23(27-30-26-17)29-13-11-28(12-14-29)16-21-15-24-25-22(21)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,24,25)
• InChIKey: BHRKGASYWLLGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• 别名: 1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

理论计算性质

JChem

• Acid pKa: 14.473445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4203675
• LogD (pH = 7.4): 3.799778
• Log P: 3.9520404
• 摩尔折射率: 120.0127 cm^3
• 极化性: 46.669117 Å^3
• 极化表面积: 74.08 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: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.88
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5