5-ethyl-N-(4,4,4-trifluorobutyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 475578
• Molecular Formular: C12H15F3N4
• Molecular Mass: 272.2695096
• Monoisotopic Mass: 272.12488116
• SMILES: n12c(nc(cc1NCCCC(F)(F)F)CC)ccn2
• Canonical SMILES: CCc1cc(NCCCC(F)(F)F)n2c(n1)ccn2
• InChI: InChI=1S/C12H15F3N4/c1-2-9-8-11(16-6-3-5-12(13,14)15)19-10(18-9)4-7-17-19/h4,7-8,16H,2-3,5-6H2,1H3
• InChIKey: XBQLKORNFWIKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-(4,4,4-trifluorobutyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-ethyl-N-(4,4,4-trifluorobutyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-ethyl-N-(4,4,4-trifluorobutyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5609586
• LogD (pH = 7.4): 2.5610077
• Log P: 2.5610085
• Molar Refractivity: 77.096 cm^3
• Polarizability: 23.833542 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.67
• LOG S: -3.47
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 6