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

• ChemBase ID: 567860
• Molecular Formular: C22H17N5O
• Molecular Mass: 367.40328
• Monoisotopic Mass: 367.14331019
• SMILES: c1(c2nc3c([nH]2)ccnc3)c(nn(c1)c1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1c1nc2c([nH]1)ccnc2)c1ccccc1
• InChI: InChI=1S/C22H17N5O/c1-28-17-9-5-6-15(12-17)21-18(14-27(26-21)16-7-3-2-4-8-16)22-24-19-10-11-23-13-20(19)25-22/h2-14H,1H3,(H,24,25)
• InChIKey: DKQMKNJNBLLSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.613964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.027524
• LogD (pH = 7.4): 4.025501
• Log P: 4.027825
• Molar Refractivity: 117.5023 cm^3
• Polarizability: 44.726326 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: 4.33
• LOG S: -5.58
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4