2-(4-fluorophenyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase ID: 419741
• Molecular Formular: C18H17FN4O
• Molecular Mass: 324.3521832
• Monoisotopic Mass: 324.1386394
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C18H17FN4O/c19-14-7-5-13(6-8-14)16-4-1-2-10-22(16)18(24)15-12-21-23-11-3-9-20-17(15)23/h3,5-9,11-12,16H,1-2,4,10H2
• InChIKey: FUHZCVCVFFVGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• Synonyms: 3-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7282698
• LogD (pH = 7.4): 2.7282732
• Log P: 2.7282734
• Molar Refractivity: 99.2866 cm^3
• Polarizability: 32.980637 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.39
• LOG S: -1.9
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 2