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

• ChemBase编号: 768869
• 分子式: C22H18FN5
• 平均质量: 371.4102232
• 单一同位素质量: 371.15462382
• SMILES: c1(n(cnc1c1ccccc1)Cc1[nH]c2c(c1)cc(cc2)F)c1c(nc[nH]1)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)Cn1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C22H18FN5/c1-14-20(25-12-24-14)22-21(15-5-3-2-4-6-15)26-13-28(22)11-18-10-16-9-17(23)7-8-19(16)27-18/h2-10,12-13,27H,11H2,1H3,(H,24,25)
• InChIKey: SSSFNEMYCBWABN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.033051
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8886278
• LogD (pH = 7.4): 3.4801497
• Log P: 3.4975934
• 摩尔折射率: 106.9042 cm^3
• 极化性: 43.893993 Å^3
• 极化表面积: 62.29 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: 2
• 质子供体: 2
• Log P: 3.8
• LOG S: -5.15
• 极化表面积: 62.29 Å^2
• 可自由旋转的化学键: 4