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

• ChemBase编号: 661549
• 分子式: C23H30N4
• 平均质量: 362.5111
• 单一同位素质量: 362.24704698
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H30N4/c1-2-26-15-13-24-21(26)16-27-14-12-19-18-10-6-7-11-20(18)25-22(19)23(27)17-8-4-3-5-9-17/h6-7,10-11,13,15,17,23,25H,2-5,8-9,12,14,16H2,1H3
• InChIKey: PHKDPTVXVFILDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.368702
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3687544
• LogD (pH = 7.4): 4.3429737
• Log P: 4.406998
• 摩尔折射率: 110.8292 cm^3
• 极化性: 44.011566 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: 4.94
• LOG S: -4.38
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3