2-{1-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}phenol

• ChemBase编号: 497473
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(n(cnc1c1ccccc1)C(c1c(O)cccc1)C)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1c(ncn1C(c1ccccc1O)C)c1ccccc1
• InChI: InChI=1S/C21H20N4O/c1-14-19(23-12-22-14)21-20(16-8-4-3-5-9-16)24-13-25(21)15(2)17-10-6-7-11-18(17)26/h3-13,15,26H,1-2H3,(H,22,23)
• InChIKey: ZCBIXGXOIBXLBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}phenol
• IUPAC传统名: 2-{1-[5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}phenol
• 别名: 2-[1-(5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 10.293796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8439355
• LogD (pH = 7.4): 3.4312718
• Log P: 3.4491382
• 摩尔折射率: 102.1235 cm^3
• 极化性: 41.50029 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.77
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 4