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

• ChemBase ID: 754758
• Molecular Formular: C17H13N3O2
• Molecular Mass: 291.30402
• Monoisotopic Mass: 291.10077667
• SMILES: c1(c(n2nccc2)cc(cc1)OC)c1c2c(occ2)ccn1
• Canonical SMILES: COc1ccc(c(c1)n1cccn1)c1nccc2c1cco2
• InChI: InChI=1S/C17H13N3O2/c1-21-12-3-4-13(15(11-12)20-9-2-7-19-20)17-14-6-10-22-16(14)5-8-18-17/h2-11H,1H3
• InChIKey: VEHQLIRKNALOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8723757
• LogD (pH = 7.4): 2.875875
• Log P: 2.8759198
• Molar Refractivity: 82.3313 cm^3
• Polarizability: 34.426823 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.68
• LOG S: -4.47
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 3