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

• ChemBase ID: 837388
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1ncc[nH]1
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C23H24N4O/c1-2-28-17-9-7-16(8-10-17)23-22-19(18-5-3-4-6-20(18)26-22)11-14-27(23)15-21-24-12-13-25-21/h3-10,12-13,23,26H,2,11,14-15H2,1H3,(H,24,25)
• InChIKey: ALOXTPCFBOIBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-{[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• Synonyms: 1-(4-ethoxyphenyl)-2-(1H-imidazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9834125
• LogD (pH = 7.4): 3.6097262
• Log P: 3.6358407
• Molar Refractivity: 111.2633 cm^3
• Polarizability: 44.02152 Å^3
• Polar Surface Area: 56.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.85
• LOG S: -4.6
• Polar Surface Area: 56.94 Å^2
• Rotatable Bonds: 3