3-{4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}propan-1-ol

• ChemBase ID: 326652
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C19H22FN5O/c20-16-5-2-1-4-15(16)17-14-19(25-18(22-17)6-7-21-25)24-11-9-23(10-12-24)8-3-13-26/h1-2,4-7,14,26H,3,8-13H2
• InChIKey: REYGACZIQGNQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}propan-1-ol
• IUPAC Traditional name: 3-{4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}propan-1-ol
• Synonyms: 3-{4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-piperazinyl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933372
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.051682387
• LogD (pH = 7.4): 1.6832173
• Log P: 2.2430625
• Molar Refractivity: 109.6439 cm^3
• Polarizability: 38.4353 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -2.37
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5