4-methyl-5-{[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole

• ChemBase编号: 526441
• 分子式: C23H24N4
• 平均质量: 356.46346
• 单一同位素质量: 356.20009679
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]cnc1C
• InChI: InChI=1S/C23H24N4/c1-15-6-5-7-17(12-15)23-22-19(18-8-3-4-9-20(18)26-22)10-11-27(23)13-21-16(2)24-14-25-21/h3-9,12,14,23,26H,10-11,13H2,1-2H3,(H,24,25)
• InChIKey: CNMJDQMJSIZPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• IUPAC传统名: 4-methyl-5-{[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• 别名: 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.052319
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.660552
• LogD (pH = 7.4): 3.8570762
• Log P: 3.9283302
• 摩尔折射率: 110.2347 cm^3
• 极化性: 43.230633 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: 4.12
• LOG S: -4.88
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3