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

• ChemBase编号: 860828
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(OCC)cccc1)Cc1c(nc[nH]1)C
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]cnc1C
• InChI: InChI=1S/C24H26N4O/c1-3-29-22-11-7-5-9-19(22)24-23-18(17-8-4-6-10-20(17)27-23)12-13-28(24)14-21-16(2)25-15-26-21/h4-11,15,24,27H,3,12-14H2,1-2H3,(H,25,26)
• InChIKey: SVKGIIZEKUBOCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.052306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6865356
• LogD (pH = 7.4): 3.5634909
• Log P: 3.6140454
• 摩尔折射率: 116.4053 cm^3
• 极化性: 45.78844 Å^3
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.07
• LOG S: -4.86
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 3