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

• ChemBase编号: 321847
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(n(cnc1c1ccccc1)CC(N1CCN(CC1)C)CC)c1ncc[nH]1
• Canonical SMILES: CCC(N1CCN(CC1)C)Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C21H28N6/c1-3-18(26-13-11-25(2)12-14-26)15-27-16-24-19(17-7-5-4-6-8-17)20(27)21-22-9-10-23-21/h4-10,16,18H,3,11-15H2,1-2H3,(H,22,23)
• InChIKey: OVXXTDHUZMGZSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]butan-2-yl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]butan-2-yl}-4-methylpiperazine
• 别名: 3'-[2-(4-methylpiperazin-1-yl)butyl]-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.024598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7557224
• LogD (pH = 7.4): 1.2151215
• Log P: 2.7426903
• 摩尔折射率: 119.6196 cm^3
• 极化性: 44.064243 Å^3
• 极化表面积: 52.98 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.25
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6