(3S)-3-fluoro-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine

• ChemBase ID: 725268
• Molecular Formular: C16H15FN4
• Molecular Mass: 282.3155032
• Monoisotopic Mass: 282.12807472
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1C[C@H](CC1)F
• Canonical SMILES: F[C@H]1CCN(C1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C16H15FN4/c17-13-7-9-20(11-13)16-10-14(12-4-2-1-3-5-12)19-15-6-8-18-21(15)16/h1-6,8,10,13H,7,9,11H2/t13-/m0/s1
• InChIKey: WIMBHLHYJIHAAM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-fluoro-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine
• IUPAC Traditional name: (3S)-3-fluoro-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine
• Synonyms: 7-[(3S)-3-fluoro-1-pyrrolidinyl]-5-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 89.3865 cm^3
• Polarizability: 30.78461 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0325365
• LogD (pH = 7.4): 3.0325744
• Log P: 3.032575

供应商提供(Chembridge)

• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0
• Log P: 2.35
• LOG S: -3.27