2-{[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4-methoxy-3,5-dimethylpyridine

• ChemBase编号: 842509
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(c(c(cn1)C)OC)C)c1ncc[nH]1
• Canonical SMILES: COc1c(C)cnc(c1C)Cn1cnc(c1c1[nH]ccn1)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-14-11-24-17(15(2)20(14)27-3)12-26-13-25-18(16-7-5-4-6-8-16)19(26)21-22-9-10-23-21/h4-11,13H,12H2,1-3H3,(H,22,23)
• InChIKey: POKQWLPNLUQPKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.017686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7519202
• LogD (pH = 7.4): 3.1605208
• Log P: 3.395273
• 摩尔折射率: 115.0867 cm^3
• 极化性: 41.712204 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 4.16
• LOG S: -5.37
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5