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

• ChemBase编号: 769607
• 分子式: C21H19FN4
• 平均质量: 346.4007632
• 单一同位素质量: 346.15937485
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(F)cccc1)Cc1ncc[nH]1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C21H19FN4/c22-17-7-3-1-6-16(17)21-20-15(14-5-2-4-8-18(14)25-20)9-12-26(21)13-19-23-10-11-24-19/h1-8,10-11,21,25H,9,12-13H2,(H,23,24)
• InChIKey: BEPARHBMLVMSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-{[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• 别名: 1-(2-fluorophenyl)-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: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9384809
• LogD (pH = 7.4): 3.553876
• Log P: 3.5794058
• 摩尔折射率: 100.2679 cm^3
• 极化性: 39.272995 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: 3.55
• LOG S: -4.31
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3