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

• ChemBase编号: 636070
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1CC(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H28N4/c1-4-24-12-10-22-20(24)14-25-11-9-17-16-7-5-6-8-18(16)23-21(17)19(25)13-15(2)3/h5-8,10,12,15,19,23H,4,9,11,13-14H2,1-3H3
• InChIKey: QVRWXYBODPTNQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.374496
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0512655
• LogD (pH = 7.4): 3.8629506
• Log P: 3.9036329
• 摩尔折射率: 103.5064 cm^3
• 极化性: 41.05969 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: 4.37
• LOG S: -4.09
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3