1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 655447
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1[nH]cc(n1)c1n(cnc1c1ccccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N4O2/c1-14-22-10-17(24-14)21-20(16-5-3-2-4-6-16)23-12-25(21)11-15-7-8-18-19(9-15)27-13-26-18/h2-10,12H,11,13H2,1H3,(H,22,24)
• InChIKey: LATQDRDYTBBJCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7462466
• LogD (pH = 7.4): 3.3970358
• Log P: 3.4169056
• 摩尔折射率: 101.0904 cm^3
• 极化性: 41.477253 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.68
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4