5-{imidazo[1,2-a]pyridin-6-yl}-4-phenyl-1H-imidazole

• ChemBase ID: 590100
• Molecular Formular: C16H12N4
• Molecular Mass: 260.29328
• Monoisotopic Mass: 260.1061964
• SMILES: c1(c2c(nc[nH]2)c2ccccc2)cn2c(ncc2)cc1
• Canonical SMILES: c1ccc(cc1)c1nc[nH]c1c1ccc2n(c1)ccn2
• InChI: InChI=1S/C16H12N4/c1-2-4-12(5-3-1)15-16(19-11-18-15)13-6-7-14-17-8-9-20(14)10-13/h1-11H,(H,18,19)
• InChIKey: QVEDDAVJFCKTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{imidazo[1,2-a]pyridin-6-yl}-4-phenyl-1H-imidazole
• IUPAC Traditional name: 4-{imidazo[1,2-a]pyridin-6-yl}-5-phenyl-3H-imidazole
• Synonyms: 6-(4-phenyl-1H-imidazol-5-yl)imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.597444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2208186
• LogD (pH = 7.4): 2.1854267
• Log P: 2.2413816
• Molar Refractivity: 78.6691 cm^3
• Polarizability: 32.12018 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.96
• LOG S: -4.48
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 2