2-{[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-ethyl-1H-imidazole

• ChemBase编号: 818715
• 分子式: C23H22ClFN4
• 平均质量: 408.8989832
• 单一同位素质量: 408.15170262
• SMILES: c12C(N(Cc3n(ccn3)CC)CCc1c1c([nH]2)cccc1)c1c(F)cccc1Cl
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22ClFN4/c1-2-28-13-11-26-20(28)14-29-12-10-16-15-6-3-4-9-19(15)27-22(16)23(29)21-17(24)7-5-8-18(21)25/h3-9,11,13,23,27H,2,10,12,14H2,1H3
• InChIKey: QTXLYNFEIDAKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-ethyl-1H-imidazole
• IUPAC传统名: 2-{[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-ethylimidazole
• 别名: 1-(2-chloro-6-fluorophenyl)-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: 16.268126
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2221727
• LogD (pH = 7.4): 4.7468166
• Log P: 4.7639346
• 摩尔折射率: 114.718 cm^3
• 极化性: 44.730103 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: 4.81
• LOG S: -4.87
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3