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

• ChemBase编号: 862663
• 分子式: C25H28N4
• 平均质量: 384.51662
• 单一同位素质量: 384.23139692
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)Cc1n(ccn1)CC
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccn1CC
• InChI: InChI=1S/C25H28N4/c1-3-18-9-11-19(12-10-18)25-24-21(20-7-5-6-8-22(20)27-24)13-15-29(25)17-23-26-14-16-28(23)4-2/h5-12,14,16,25,27H,3-4,13,15,17H2,1-2H3
• InChIKey: INZGPAASKOCGEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271507
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3632827
• LogD (pH = 7.4): 4.954944
• Log P: 4.9751782
• 摩尔折射率: 119.339 cm^3
• 极化性: 46.918934 Å^3
• 极化表面积: 36.85 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: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -5.44
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3