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

• ChemBase编号: 794275
• 分子式: C27H21FN4O
• 平均质量: 436.4802432
• 单一同位素质量: 436.16993953
• SMILES: N1(C(c2c(c3c([nH]2)cccc3)CC1)c1c(F)cccc1)C(=O)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C27H21FN4O/c28-22-11-5-3-10-21(22)25-24-18(17-7-4-6-12-23(17)31-24)13-16-32(25)27(33)20-9-2-1-8-19(20)26-29-14-15-30-26/h1-12,14-15,25,31H,13,16H2,(H,29,30)
• InChIKey: VULYHADMXLXPDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.353028
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3222237
• LogD (pH = 7.4): 4.8686843
• Log P: 4.887605
• 摩尔折射率: 136.3716 cm^3
• 极化性: 49.08673 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: -6.53
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3