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

• ChemBase编号: 365767
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)Cc1ncc[nH]1
• Canonical SMILES: COc1cc(ccc1F)C1N(CCc2c1[nH]c1c2cccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C22H21FN4O/c1-28-19-12-14(6-7-17(19)23)22-21-16(15-4-2-3-5-18(15)26-21)8-11-27(22)13-20-24-9-10-25-20/h2-7,9-10,12,22,26H,8,11,13H2,1H3,(H,24,25)
• InChIKey: IMYWAIXHSWDQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-{[1-(4-fluoro-3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• 别名: 1-(4-fluoro-3-methoxyphenyl)-2-(1H-imidazol-2-ylmethyl)-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): 2.782327
• LogD (pH = 7.4): 3.3962805
• Log P: 3.4217346
• 摩尔折射率: 106.7311 cm^3
• 极化性: 41.77736 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: 3.41
• LOG S: -4.4
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 3