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

• ChemBase编号: 711493
• 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(C2c1cc(OC)ccc1)Cc1n(ccn1)CC
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccn1CC
• InChI: InChI=1S/C24H26N4O/c1-3-27-14-12-25-22(27)16-28-13-11-20-19-9-4-5-10-21(19)26-23(20)24(28)17-7-6-8-18(15-17)29-2/h4-10,12,14-15,24,26H,3,11,13,16H2,1-2H3
• InChIKey: DUGCUBWPYUBKDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2855973
• LogD (pH = 7.4): 3.8410296
• Log P: 3.8595166
• 摩尔折射率: 116.16 cm^3
• 极化性: 45.783733 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: 3.87
• LOG S: -4.37
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3