2-{3-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]propyl}phenol

• ChemBase编号: 743340
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(c(ncn1CCCc1c(O)cccc1)c1ccccc1)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1n(CCCc2ccccc2O)cnc1c1ccccc1
• InChI: InChI=1S/C24H24N4O/c1-2-22-25-15-14-20(27-22)24-23(19-10-4-3-5-11-19)26-17-28(24)16-8-12-18-9-6-7-13-21(18)29/h3-7,9-11,13-15,17,29H,2,8,12,16H2,1H3
• InChIKey: HIUOSUXGYPOATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]propyl}phenol
• IUPAC传统名: 2-{3-[5-(2-ethylpyrimidin-4-yl)-4-phenylimidazol-1-yl]propyl}phenol
• 别名: 2-{3-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]propyl}phenol

理论计算性质

JChem

• Acid pKa: 10.289409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.288292
• LogD (pH = 7.4): 5.356662
• Log P: 5.3581815
• 摩尔折射率: 115.1805 cm^3
• 极化性: 46.53031 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.03
• LOG S: -5.72
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 7