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

• ChemBase编号: 500804
• 分子式: C23H23ClN4
• 平均质量: 390.90852
• 单一同位素质量: 390.16112444
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1c1cccc(c1)Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23ClN4/c1-2-27-13-11-25-21(27)15-28-12-10-19-18-8-3-4-9-20(18)26-22(19)23(28)16-6-5-7-17(24)14-16/h3-9,11,13-14,23,26H,2,10,12,15H2,1H3
• InChIKey: KBDLTQCPKNBBFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-ethyl-1H-imidazole
• IUPAC传统名: 2-{[1-(3-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-ethylimidazole
• 别名: 1-(3-chlorophenyl)-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: 16.27149
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.069412
• LogD (pH = 7.4): 4.603697
• Log P: 4.6212325
• 摩尔折射率: 114.5016 cm^3
• 极化性: 45.106083 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: 4.66
• LOG S: -5.25
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3