2-{2-[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-7-methyl-1H-1,3-benzodiazole

• ChemBase编号: 756679
• 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)c(ccc2)C)c1ccccc1)c1nc[nH]c1
• Canonical SMILES: Cc1cccc2c1[nH]c(n2)CCn1cnc(c1c1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C22H20N6/c1-15-6-5-9-17-20(15)27-19(26-17)10-11-28-14-25-21(16-7-3-2-4-8-16)22(28)18-12-23-13-24-18/h2-9,12-14H,10-11H2,1H3,(H,23,24)(H,26,27)
• InChIKey: SCISXEVEPLQPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-7-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{2-[5-(1H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}-4-methyl-3H-1,3-benzodiazole
• 别名: 3'-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.630209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4927666
• LogD (pH = 7.4): 3.7117877
• Log P: 3.7804663
• 摩尔折射率: 108.8609 cm^3
• 极化性: 45.202034 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