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

• ChemBase编号: 394208
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1ncc[nH]1
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C23H24N4O2/c1-28-19-9-5-7-17(23(19)29-2)22-21-16(15-6-3-4-8-18(15)26-21)10-13-27(22)14-20-24-11-12-25-20/h3-9,11-12,22,26H,10,13-14H2,1-2H3,(H,24,25)
• InChIKey: DSIWWHOZUAAXLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4800591
• LogD (pH = 7.4): 3.0958126
• Log P: 3.1213615
• 摩尔折射率: 112.9779 cm^3
• 极化性: 44.667843 Å^3
• 极化表面积: 66.17 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: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.99
• 极化表面积: 66.17 Å^2
• 可自由旋转的化学键: 3