1-{4-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 827106
• Molecular Formular: C18H18FN5O
• Molecular Mass: 339.3668232
• Monoisotopic Mass: 339.14953844
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1CCN(C(=O)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1cc(N2CCN(CC2)C(=O)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H18FN5O/c1-13(25)22-8-10-23(11-9-22)18-12-16(14-2-4-15(19)5-3-14)21-17-6-7-20-24(17)18/h2-7,12H,8-11H2,1H3
• InChIKey: DBJZZAHUNRNHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}ethanone
• Synonyms: 7-(4-acetyl-1-piperazinyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1000607
• LogD (pH = 7.4): 2.1000986
• Log P: 2.100099
• Molar Refractivity: 102.7574 cm^3
• Polarizability: 35.65539 Å^3
• Polar Surface Area: 53.74 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: 1.28
• LOG S: -2.77
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2