2-{1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 607218
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(CC(N2CCN(CC2)CC)(C)C)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: CCN1CCN(CC1)C(Cn1ccnc1c1ccccc1C(=O)O)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-22-11-13-24(14-12-22)20(2,3)15-23-10-9-21-18(23)16-7-5-6-8-17(16)19(25)26/h5-10H,4,11-15H2,1-3H3,(H,25,26)
• InChIKey: KKTHKFDGZCYMHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-{1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]imidazol-2-yl}benzoic acid
• 别名: 2-{1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.734127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49224854
• LogD (pH = 7.4): -0.055517264
• Log P: -0.06658415
• 摩尔折射率: 114.1421 cm^3
• 极化性: 40.39861 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6