4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide

• ChemBase ID: 420152
• Molecular Formular: C17H17FN6O
• Molecular Mass: 340.3548832
• Monoisotopic Mass: 340.14478741
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CCN(C(=O)N)CC1
• Canonical SMILES: NC(=O)N1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C17H17FN6O/c18-13-4-2-1-3-12(13)14-11-16(24-15(21-14)5-6-20-24)22-7-9-23(10-8-22)17(19)25/h1-6,11H,7-10H2,(H2,19,25)
• InChIKey: DSJRGIYKECRNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide
• Synonyms: 4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0870075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7665179
• LogD (pH = 7.4): 1.766553
• Log P: 1.7665535
• Molar Refractivity: 101.4341 cm^3
• Polarizability: 34.972134 Å^3
• Polar Surface Area: 79.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.61
• LOG S: -2.2
• Polar Surface Area: 79.76 Å^2
• Rotatable Bonds: 2