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

• ChemBase ID: 857124
• Molecular Formular: C17H11N5O
• Molecular Mass: 301.30214
• Monoisotopic Mass: 301.09636
• SMILES: c1(c2c(c3oc4c(c3)cccc4)n[nH]c2)nc2c([nH]1)cccn2
• Canonical SMILES: [nH]1cc(c(n1)c1cc2c(o1)cccc2)c1nc2c([nH]1)cccn2
• InChI: InChI=1S/C17H11N5O/c1-2-6-13-10(4-1)8-14(23-13)15-11(9-19-22-15)16-20-12-5-3-7-18-17(12)21-16/h1-9H,(H,19,22)(H,18,20,21)
• InChIKey: MCNVPGZASJPJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.234596
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8076212
• LogD (pH = 7.4): 2.8024518
• Log P: 2.8079906
• Molar Refractivity: 96.6562 cm^3
• Polarizability: 35.60397 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.36
• LOG S: -5.38
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 2