2-ethoxy-3-{[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine

• ChemBase ID: 648726
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(nccc1)OCC)c1ncc[nH]1
• Canonical SMILES: CCOc1ncccc1Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-2-26-20-16(9-6-10-23-20)13-25-14-24-17(15-7-4-3-5-8-15)18(25)19-21-11-12-22-19/h3-12,14H,2,13H2,1H3,(H,21,22)
• InChIKey: CBNITCTWHJLREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-3-{[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 2-ethoxy-3-{[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]methyl}pyridine
• Synonyms: 3'-[(2-ethoxypyridin-3-yl)methyl]-5'-phenyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.019397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8668933
• LogD (pH = 7.4): 3.230389
• Log P: 3.2382238
• Molar Refractivity: 110.5886 cm^3
• Polarizability: 40.029037 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -4.61
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6