1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4,4-difluoropiperidine

• ChemBase ID: 499607
• Molecular Formular: C15H20F2N4
• Molecular Mass: 294.3429064
• Monoisotopic Mass: 294.1656031
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)(F)F)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)(F)F)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H20F2N4/c1-4-12-9-13(20-7-5-15(16,17)6-8-20)21-14(18-12)10(2)11(3)19-21/h9H,4-8H2,1-3H3
• InChIKey: ZTGUTMLFDBGTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4,4-difluoropiperidine
• IUPAC Traditional name: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4,4-difluoropiperidine
• Synonyms: 7-(4,4-difluoropiperidin-1-yl)-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3964133
• LogD (pH = 7.4): 3.3967252
• Log P: 3.396729
• Molar Refractivity: 87.9092 cm^3
• Polarizability: 28.598568 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.63
• LOG S: -3.59
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2