4,4-difluoro-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine

• ChemBase ID: 597927
• Molecular Formular: C12H14F2N4
• Molecular Mass: 252.2631664
• Monoisotopic Mass: 252.11865291
• SMILES: n12c(cc(nc1ccn2)C)N1CCC(CC1)(F)F
• Canonical SMILES: Cc1cc(N2CCC(CC2)(F)F)n2c(n1)ccn2
• InChI: InChI=1S/C12H14F2N4/c1-9-8-11(18-10(16-9)2-5-15-18)17-6-3-12(13,14)4-7-17/h2,5,8H,3-4,6-7H2,1H3
• InChIKey: KIVNXBVCRWLKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• IUPAC Traditional name: 4,4-difluoro-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• Synonyms: 7-(4,4-difluoro-1-piperidinyl)-5-methylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.051353
• LogD (pH = 7.4): 2.0514011
• Log P: 2.0514016
• Molar Refractivity: 73.6496 cm^3
• Polarizability: 23.284056 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.18
• LOG S: -2.05
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 1