2-{3-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}-1H-imidazole

• ChemBase编号: 669045
• 分子式: C27H21FN4O
• 平均质量: 436.4802432
• 单一同位素质量: 436.16993953
• SMILES: c12C(N(C(=O)c3cc(c4ncc[nH]4)ccc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C27H21FN4O/c28-22-10-3-1-9-21(22)25-24-20(19-8-2-4-11-23(19)31-24)12-15-32(25)27(33)18-7-5-6-17(16-18)26-29-13-14-30-26/h1-11,13-14,16,25,31H,12,15H2,(H,29,30)
• InChIKey: YNPGVZQALKQNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}-1H-imidazole
• IUPAC传统名: 2-{3-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}-1H-imidazole
• 别名: 1-(2-fluorophenyl)-2-[3-(1H-imidazol-2-yl)benzoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 12.6228075
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2233224
• LogD (pH = 7.4): 4.8591056
• Log P: 4.887605
• 摩尔折射率: 136.3716 cm^3
• 极化性: 49.08158 Å^3
• 极化表面积: 64.78 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: 4.78
• LOG S: -6.91
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3