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

• ChemBase ID: 553251
• Molecular Formular: C18H15N5
• Molecular Mass: 301.3452
• Monoisotopic Mass: 301.13274551
• SMILES: c1(n(cnc1c1ccccc1)Cc1ccncc1)c1nc[nH]c1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1nc[nH]c1)Cc1ccncc1
• InChI: InChI=1S/C18H15N5/c1-2-4-15(5-3-1)17-18(16-10-20-12-21-16)23(13-22-17)11-14-6-8-19-9-7-14/h1-10,12-13H,11H2,(H,20,21)
• InChIKey: SXRFSEFDMTVHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.116799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8875794
• LogD (pH = 7.4): 2.4423192
• Log P: 2.452935
• Molar Refractivity: 88.7259 cm^3
• Polarizability: 36.410408 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -1.83
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4