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

• ChemBase ID: 831081
• Molecular Formular: C16H11N3O
• Molecular Mass: 261.27804
• Monoisotopic Mass: 261.09021199
• SMILES: c12c(c3cc(c4n[nH]cc4)ccc3)nccc1occ2
• Canonical SMILES: c1cc(cc(c1)c1n[nH]cc1)c1nccc2c1cco2
• InChI: InChI=1S/C16H11N3O/c1-2-11(14-4-8-18-19-14)10-12(3-1)16-13-6-9-20-15(13)5-7-17-16/h1-10H,(H,18,19)
• InChIKey: FZQPYMDBVPEWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.80398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.280218
• LogD (pH = 7.4): 3.2849712
• Log P: 3.2850323
• Molar Refractivity: 75.958 cm^3
• Polarizability: 32.68689 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -4.09
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2