3-{[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}quinoline

• ChemBase ID: 577471
• Molecular Formular: C23H19N5
• Molecular Mass: 365.43046
• Monoisotopic Mass: 365.16404563
• SMILES: c1(n(cnc1c1ccccc1)Cc1cc2c(nc1)cccc2)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n(cnc1c1ccccc1)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H19N5/c1-16-21(26-14-25-16)23-22(18-7-3-2-4-8-18)27-15-28(23)13-17-11-19-9-5-6-10-20(19)24-12-17/h2-12,14-15H,13H2,1H3,(H,25,26)
• InChIKey: QNYBDUQLSNIRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}quinoline
• IUPAC Traditional name: 3-{[5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]methyl}quinoline
• Synonyms: 3-[(5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)methyl]quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.035338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8384428
• LogD (pH = 7.4): 3.4756815
• Log P: 3.493783
• Molar Refractivity: 109.6451 cm^3
• Polarizability: 45.78842 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -4.75
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4