1-(3-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}propyl)pyrrolidin-2-one

• ChemBase ID: 628084
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: n12c(nc(cc1NCCCN1C(=O)CCC1)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCCCN2CCCC2=O)n2c(n1)ccn2
• InChI: InChI=1S/C19H20FN5O/c20-15-6-4-14(5-7-15)16-13-18(25-17(23-16)8-10-22-25)21-9-2-12-24-11-1-3-19(24)26/h4-8,10,13,21H,1-3,9,11-12H2
• InChIKey: WCUBJGNMFZGJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}propyl)pyrrolidin-2-one
• Synonyms: 1-(3-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}propyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.923281
• LogD (pH = 7.4): 1.9233204
• Log P: 1.9233209
• Molar Refractivity: 108.2523 cm^3
• Polarizability: 37.4946 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.6
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6