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

• ChemBase编号: 609846
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)Cc1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C23H24N4O/c1-15-13-16(7-8-20(15)28-2)23-22-18(17-5-3-4-6-19(17)26-22)9-12-27(23)14-21-24-10-11-25-21/h3-8,10-11,13,23,26H,9,12,14H2,1-2H3,(H,24,25)
• InChIKey: UIQSUOODUWAELL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1354692
• LogD (pH = 7.4): 3.766104
• Log P: 3.792454
• 摩尔折射率: 111.5559 cm^3
• 极化性: 43.942574 Å^3
• 极化表面积: 56.94 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: 3
• 质子供体: 2
• Log P: 3.82
• LOG S: -4.68
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 3