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

• ChemBase编号: 503242
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1ncc[nH]1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C22H22N4O/c1-27-16-6-4-5-15(13-16)22-21-18(17-7-2-3-8-19(17)25-21)9-12-26(22)14-20-23-10-11-24-20/h2-8,10-11,13,22,25H,9,12,14H2,1H3,(H,23,24)
• InChIKey: KFERLRBBOBFRAN-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}-1H-imidazole
• IUPAC传统名: 2-{[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• 别名: 2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 12.617597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6273398
• LogD (pH = 7.4): 3.252956
• Log P: 3.2790327
• 摩尔折射率: 106.5147 cm^3
• 极化性: 42.175354 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: 3.33
• LOG S: -3.99
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 3