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

• ChemBase编号: 730770
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: c1(c(ncn1CCc1nc2c([nH]1)ccc(c2)C)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C22H20N6/c1-15-7-8-17-18(13-15)27-19(26-17)9-12-28-14-25-20(16-5-3-2-4-6-16)21(28)22-23-10-11-24-22/h2-8,10-11,13-14H,9,12H2,1H3,(H,23,24)(H,26,27)
• InChIKey: ZNTAUDZLHLOOOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.943271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5049098
• LogD (pH = 7.4): 3.7165532
• Log P: 3.7721608
• 摩尔折射率: 119.1983 cm^3
• 极化性: 44.47854 Å^3
• 极化表面积: 75.18 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: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.92
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5