3-(3,5-difluoro-2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine

• ChemBase ID: 439952
• Molecular Formular: C13H9F2N3O
• Molecular Mass: 261.2268664
• Monoisotopic Mass: 261.07136836
• SMILES: c1(c2n(nc1)cccn2)c1c(c(cc(c1)F)F)OC
• Canonical SMILES: COc1c(F)cc(cc1c1cnn2c1nccc2)F
• InChI: InChI=1S/C13H9F2N3O/c1-19-12-9(5-8(14)6-11(12)15)10-7-17-18-4-2-3-16-13(10)18/h2-7H,1H3
• InChIKey: OMHWKJOCZHYZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-difluoro-2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 3-(3,5-difluoro-2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
• Synonyms: 3-(3,5-difluoro-2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.427918
• LogD (pH = 7.4): 2.4279304
• Log P: 2.4279306
• Molar Refractivity: 75.8058 cm^3
• Polarizability: 25.217567 Å^3
• Polar Surface Area: 39.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.08
• LOG S: -2.03
• Polar Surface Area: 39.42 Å^2
• Rotatable Bonds: 2