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

• ChemBase编号: 491177
• 分子式: C24H26N4
• 平均质量: 370.49004
• 单一同位素质量: 370.21574685
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)Cc1nc(c[nH]1)C
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C24H26N4/c1-3-17-8-10-18(11-9-17)24-23-20(19-6-4-5-7-21(19)27-23)12-13-28(24)15-22-25-14-16(2)26-22/h4-11,14,24,27H,3,12-13,15H2,1-2H3,(H,25,26)
• InChIKey: OYCLCSSXWKRZFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4-methyl-1H-imidazole
• IUPAC传统名: 2-{[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4-methyl-1H-imidazole
• 别名: 1-(4-ethylphenyl)-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: 14.007441
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8384256
• LogD (pH = 7.4): 4.5040565
• Log P: 4.5260644
• 摩尔折射率: 114.2852 cm^3
• 极化性: 45.077366 Å^3
• 极化表面积: 47.71 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: 2
• 质子供体: 2
• Log P: 4.7
• LOG S: -5.59
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3