4-{1H-imidazo[4,5-b]pyridin-2-yl}-3-(3-methoxyphenyl)-1-phenyl-1H-pyrazole

• ChemBase ID: 332677
• Molecular Formular: C22H17N5O
• Molecular Mass: 367.40328
• Monoisotopic Mass: 367.14331019
• SMILES: c1(c2nc3c([nH]2)cccn3)c(nn(c1)c1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1c1nc2c([nH]1)cccn2)c1ccccc1
• InChI: InChI=1S/C22H17N5O/c1-28-17-10-5-7-15(13-17)20-18(14-27(26-20)16-8-3-2-4-9-16)21-24-19-11-6-12-23-22(19)25-21/h2-14H,1H3,(H,23,24,25)
• InChIKey: PYSRKTAZPLMGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H-imidazo[4,5-b]pyridin-2-yl}-3-(3-methoxyphenyl)-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-{1H-imidazo[4,5-b]pyridin-2-yl}-3-(3-methoxyphenyl)-1-phenylpyrazole
• Synonyms: 2-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.264586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3524437
• LogD (pH = 7.4): 4.3476596
• Log P: 4.3528295
• Molar Refractivity: 119.0751 cm^3
• Polarizability: 44.02505 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -5.57
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4