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

• ChemBase编号: 425099
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)Cc1n(ccn1)CC
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccn1CC
• InChI: InChI=1S/C25H28N4O/c1-4-28-14-12-26-23(28)16-29-13-11-20-19-7-5-6-8-21(19)27-24(20)25(29)18-9-10-22(30-3)17(2)15-18/h5-10,12,14-15,25,27H,4,11,13,16H2,1-3H3
• InChIKey: BLBCFYWEWYYVIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7881453
• LogD (pH = 7.4): 4.3539658
• Log P: 4.372938
• 摩尔折射率: 121.2012 cm^3
• 极化性: 47.55095 Å^3
• 极化表面积: 46.08 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: 1
• Log P: 4.37
• LOG S: -5.17
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3