1-{1-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]butan-2-yl}-4-methylpiperazine

• ChemBase编号: 702559
• 分子式: C23H32N6
• 平均质量: 392.54038
• 单一同位素质量: 392.26884505
• SMILES: c1(c2n(cnc2c2ccccc2)CC(N2CCN(CC2)C)CC)cn(nc1)CC
• Canonical SMILES: CCC(N1CCN(CC1)C)Cn1cnc(c1c1cnn(c1)CC)c1ccccc1
• InChI: InChI=1S/C23H32N6/c1-4-21(27-13-11-26(3)12-14-27)17-28-18-24-22(19-9-7-6-8-10-19)23(28)20-15-25-29(5-2)16-20/h6-10,15-16,18,21H,4-5,11-14,17H2,1-3H3
• InChIKey: OIFAZKDNOCHISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]butan-2-yl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[5-(1-ethylpyrazol-4-yl)-4-phenylimidazol-1-yl]butan-2-yl}-4-methylpiperazine
• 别名: 1-(1-{[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}propyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.022790782
• LogD (pH = 7.4): 1.639477
• Log P: 3.2682836
• 摩尔折射率: 130.3514 cm^3
• 极化性: 48.378166 Å^3
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.0
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 7