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

• ChemBase编号: 748506
• 分子式: C24H26N4
• 平均质量: 370.49004
• 单一同位素质量: 370.21574685
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1c1cccc(c1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H26N4/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)18-8-6-7-17(2)15-18/h4-10,12,14-15,24,26H,3,11,13,16H2,1-2H3
• InChIKey: HHFAOWYYTLVEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-{[1-(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-(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-(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: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8986619
• LogD (pH = 7.4): 4.5093927
• Log P: 4.530609
• 摩尔折射率: 114.738 cm^3
• 极化性: 45.072906 Å^3
• 极化表面积: 36.85 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: 1
• Log P: 4.45
• LOG S: -5.07
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3