4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(2-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 323564
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C1c2nc[nH]c2CCN1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H17N5O/c1-22-14-5-3-2-4-13(14)21-9-11(8-20-21)15-16-12(6-7-17-15)18-10-19-16/h2-5,8-10,15,17H,6-7H2,1H3,(H,18,19)
• InChIKey: QEPNVIQBFQSOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(2-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(2-methoxyphenyl)pyrazole
• Synonyms: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.942726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22896893
• LogD (pH = 7.4): 0.93968457
• Log P: 1.0903614
• Molar Refractivity: 84.2189 cm^3
• Polarizability: 32.570312 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -1.24
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3