N-ethyl-1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-3-carboxamide

• ChemBase ID: 844980
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C19H20FN5O/c1-2-21-19(26)13-8-10-24(12-13)18-11-16(14-5-3-4-6-15(14)20)23-17-7-9-22-25(17)18/h3-7,9,11,13H,2,8,10,12H2,1H3,(H,21,26)
• InChIKey: IMNIYFOAIBWBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-3-carboxamide
• Synonyms: N-ethyl-1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.812052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5840402
• LogD (pH = 7.4): 2.5840755
• Log P: 2.584076
• Molar Refractivity: 107.5305 cm^3
• Polarizability: 37.502235 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.47
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4