2-{5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]-4-phenyl-1H-imidazol-1-yl}ethan-1-ol

• ChemBase编号: 360683
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c2c(ncn2CCO)c2ccccc2)c(n(c(c1)C)Cc1cnccc1)C
• Canonical SMILES: OCCn1cnc(c1c1cc(n(c1C)Cc1cccnc1)C)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-17-13-21(18(2)27(17)15-19-7-6-10-24-14-19)23-22(20-8-4-3-5-9-20)25-16-26(23)11-12-28/h3-10,13-14,16,28H,11-12,15H2,1-2H3
• InChIKey: XJRHXFOWPGFTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]-4-phenyl-1H-imidazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-phenylimidazol-1-yl}ethanol
• 别名: 2-{5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]-4-phenyl-1H-imidazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.457514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8292017
• LogD (pH = 7.4): 3.1920252
• Log P: 3.1981356
• 摩尔折射率: 112.3903 cm^3
• 极化性: 45.039513 Å^3
• 极化表面积: 55.87 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: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.24
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 6