(1R,2S)-2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}cyclopentane-1-carboxamide

• ChemBase ID: 720417
• Molecular Formular: C18H18FN5O
• Molecular Mass: 339.3668232
• Monoisotopic Mass: 339.14953844
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N[C@@H]1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1Nc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C18H18FN5O/c19-13-6-2-1-4-11(13)15-10-17(24-16(23-15)8-9-21-24)22-14-7-3-5-12(14)18(20)25/h1-2,4,6,8-10,12,14,22H,3,5,7H2,(H2,20,25)/t12-,14+/m1/s1
• InChIKey: KMUOFSDHAHXTOB-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}cyclopentane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}cyclopentane-1-carboxamide
• Synonyms: (1R*,2S*)-2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.298295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3171945
• LogD (pH = 7.4): 2.3172302
• Log P: 2.3172307
• Molar Refractivity: 102.5226 cm^3
• Polarizability: 35.663834 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.58
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 4