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

• ChemBase编号: 460402
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1nc(c[nH]1)C
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C23H24N4O/c1-15-13-24-21(25-15)14-27-11-10-19-18-8-3-4-9-20(18)26-22(19)23(27)16-6-5-7-17(12-16)28-2/h3-9,12-13,23,26H,10-11,14H2,1-2H3,(H,24,25)
• InChIKey: GBKSEVWVGZEKKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4-methyl-1H-imidazole
• IUPAC传统名: 2-{[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4-methyl-1H-imidazole
• 别名: 1-(3-methoxyphenyl)-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: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7512767
• LogD (pH = 7.4): 3.3897164
• Log P: 3.4104028
• 摩尔折射率: 111.1062 cm^3
• 极化性: 43.94269 Å^3
• 极化表面积: 56.94 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: 2
• Log P: 3.59
• LOG S: -4.59
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 3