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

• ChemBase编号: 608728
• 分子式: C22H21ClN4
• 平均质量: 376.88194
• 单一同位素质量: 376.14547437
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(Cl)cccc1)Cc1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCc2c(C1c1ccccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21ClN4/c1-14-12-24-20(25-14)13-27-11-10-16-15-6-3-5-9-19(15)26-21(16)22(27)17-7-2-4-8-18(17)23/h2-9,12,22,26H,10-11,13H2,1H3,(H,24,25)
• InChIKey: JFEPZYZLPMPKNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.007435
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5291195
• LogD (pH = 7.4): 4.1521435
• Log P: 4.1721187
• 摩尔折射率: 109.4478 cm^3
• 极化性: 43.270733 Å^3
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.39
• LOG S: -5.18
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3