2-{[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4-methyl-1H-imidazole

• ChemBase编号: 524847
• 分子式: C22H20F2N4
• 平均质量: 378.4178064
• 单一同位素质量: 378.1656031
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(ccc(c1)F)F)Cc1nc(c[nH]1)C
• Canonical SMILES: Fc1ccc(c(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]cc(n1)C)F
• InChI: InChI=1S/C22H20F2N4/c1-13-11-25-20(26-13)12-28-9-8-16-15-4-2-3-5-19(15)27-21(16)22(28)17-10-14(23)6-7-18(17)24/h2-7,10-11,22,27H,8-9,12H2,1H3,(H,25,26)
• InChIKey: QPYGQQXVPFDGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4-methyl-1H-imidazole
• IUPAC传统名: 2-{[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4-methyl-1H-imidazole
• 别名: 1-(2,5-difluorophenyl)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.007428
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2164586
• LogD (pH = 7.4): 3.83376
• Log P: 3.853478
• 摩尔折射率: 105.0758 cm^3
• 极化性: 40.67001 Å^3
• 极化表面积: 47.71 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: 3.96
• LOG S: -5.25
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3