2-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 426117
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c2n(cnc2c2ccccc2)CC(c2cnccc2)O)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)CC(c1cccnc1)O)C
• InChI: InChI=1S/C22H23N5O/c1-3-19-25-15(2)20(26-19)22-21(16-8-5-4-6-9-16)24-14-27(22)13-18(28)17-10-7-11-23-12-17/h4-12,14,18,28H,3,13H2,1-2H3,(H,25,26)
• InChIKey: PDZCBDWFCHYWHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]-1-(pyridin-3-yl)ethanol
• 别名: 2-(2'-ethyl-5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)-1-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 13.226345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3030175
• LogD (pH = 7.4): 2.2702894
• Log P: 2.3117216
• 摩尔折射率: 108.597 cm^3
• 极化性: 44.182167 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.14
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6