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

• ChemBase编号: 688339
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc2c([nH]1)ccc(c2)C)c1c(nc[nH]1)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)Cn1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C22H20N6/c1-14-8-9-17-18(10-14)27-19(26-17)11-28-13-25-21(16-6-4-3-5-7-16)22(28)20-15(2)23-12-24-20/h3-10,12-13H,11H2,1-2H3,(H,23,24)(H,26,27)
• InChIKey: JKPJQLLSRNFXCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.231871
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9835021
• LogD (pH = 7.4): 3.1717415
• Log P: 3.2089744
• 摩尔折射率: 109.0025 cm^3
• 极化性: 45.18743 Å^3
• 极化表面积: 75.18 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: 3.42
• LOG S: -4.81
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4