2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-[2-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 601574
• Molecular Formular: C17H17F3N4O
• Molecular Mass: 350.3382896
• Monoisotopic Mass: 350.13544584
• SMILES: n12c(nc(cc1NCC(c1c(C(F)(F)F)cccc1)O)CC)ccn2
• Canonical SMILES: CCc1cc(NCC(c2ccccc2C(F)(F)F)O)n2c(n1)ccn2
• InChI: InChI=1S/C17H17F3N4O/c1-2-11-9-16(24-15(23-11)7-8-22-24)21-10-14(25)12-5-3-4-6-13(12)17(18,19)20/h3-9,14,21,25H,2,10H2,1H3
• InChIKey: YYMUKKZELPWZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-[2-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-[2-(trifluoromethyl)phenyl]ethanol
• Synonyms: 2-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.89963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0188866
• LogD (pH = 7.4): 3.0189338
• Log P: 3.0189345
• Molar Refractivity: 98.9879 cm^3
• Polarizability: 32.11513 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.2
• LOG S: -4.49
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 6