N-(2,2-difluoroethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 539981
• Molecular Formular: C14H12F2N4
• Molecular Mass: 274.2686864
• Monoisotopic Mass: 274.10300284
• SMILES: n12c(nc(cc1NCC(F)F)c1ccccc1)ccn2
• Canonical SMILES: FC(CNc1cc(nc2n1ncc2)c1ccccc1)F
• InChI: InChI=1S/C14H12F2N4/c15-12(16)9-17-14-8-11(10-4-2-1-3-5-10)19-13-6-7-18-20(13)14/h1-8,12,17H,9H2
• InChIKey: VQJPTGNTIUTOCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-(2,2-difluoroethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-(2,2-difluoroethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 2.59
• LOG S: -3.41
• Polar Surface Area: 42.22 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7144144
• LogD (pH = 7.4): 2.7144527
• Log P: 2.7144532
• Molar Refractivity: 82.5453 cm^3
• Polarizability: 27.544115 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 4