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

• ChemBase编号: 441676
• 分子式: C24H25FN4
• 平均质量: 388.4805032
• 单一同位素质量: 388.20632504
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(F)cccc1)Cc1[nH]c(nc1C)CC
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H25FN4/c1-3-22-26-15(2)21(27-22)14-29-13-12-17-16-8-5-7-11-20(16)28-23(17)24(29)18-9-4-6-10-19(18)25/h4-11,24,28H,3,12-14H2,1-2H3,(H,26,27)
• InChIKey: GDQRWUUVPARUJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.455995
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.105183
• LogD (pH = 7.4): 4.2623158
• Log P: 4.3812113
• 摩尔折射率: 114.4775 cm^3
• 极化性: 44.649857 Å^3
• 极化表面积: 47.71 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: 4.57
• LOG S: -5.62
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3