(3S)-3-fluoro-1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidine

• ChemBase ID: 360307
• Molecular Formular: C13H17FN4
• Molecular Mass: 248.2992832
• Monoisotopic Mass: 248.14372478
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1C[C@H](CC1)F
• Canonical SMILES: F[C@H]1CCN(C1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C13H17FN4/c1-9(2)11-7-13(17-6-4-10(14)8-17)18-12(16-11)3-5-15-18/h3,5,7,9-10H,4,6,8H2,1-2H3/t10-/m0/s1
• InChIKey: NNFZABHJKHBWDH-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-fluoro-1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidine
• IUPAC Traditional name: (3S)-3-fluoro-1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine
• Synonyms: 7-[(3S)-3-fluoro-1-pyrrolidinyl]-5-isopropylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3743465
• LogD (pH = 7.4): 2.3743908
• Log P: 2.3743913
• Molar Refractivity: 78.4152 cm^3
• Polarizability: 25.317165 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.88
• LOG S: -2.62
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2