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

• ChemBase编号: 551890
• 分子式: C22H19N5
• 平均质量: 353.41976
• 单一同位素质量: 353.16404563
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)Cc1c2c([nH]cc2)ccc1
• Canonical SMILES: Cc1[nH]cc(n1)c1n(cnc1c1ccccc1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C22H19N5/c1-15-24-12-20(26-15)22-21(16-6-3-2-4-7-16)25-14-27(22)13-17-8-5-9-19-18(17)10-11-23-19/h2-12,14,23H,13H2,1H3,(H,24,26)
• InChIKey: LBOLXDFHADLPAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647174
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.22179
• LogD (pH = 7.4): 3.8725648
• Log P: 3.8924341
• 摩尔折射率: 106.41 cm^3
• 极化性: 44.38461 Å^3
• 极化表面积: 62.29 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: 2
• 质子供体: 2
• Log P: 3.79
• LOG S: -5.01
• 极化表面积: 62.29 Å^2
• 可自由旋转的化学键: 4