5-(2-methyl-1H-imidazol-4-yl)-1-(2-phenoxyethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 408361
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(c2c(ncn2CCOc2ccccc2)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)c1n(CCOc2ccccc2)cnc1c1ccccc1
• InChI: InChI=1S/C21H20N4O/c1-16-22-14-19(24-16)21-20(17-8-4-2-5-9-17)23-15-25(21)12-13-26-18-10-6-3-7-11-18/h2-11,14-15H,12-13H2,1H3,(H,22,24)
• InChIKey: PYMPYQKYXDMBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-1H-imidazol-4-yl)-1-(2-phenoxyethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2-methyl-1H-imidazol-4-yl)-1-(2-phenoxyethyl)-4-phenylimidazole
• 别名: 2-methyl-3'-(2-phenoxyethyl)-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.653356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0402792
• LogD (pH = 7.4): 3.6933186
• Log P: 3.7132487
• 摩尔折射率: 101.2631 cm^3
• 极化性: 41.591034 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.95
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6