6-(2-hydroxyethyl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 349999
• Molecular Formular: C14H17F3N4O2
• Molecular Mass: 330.3055896
• Monoisotopic Mass: 330.13036046
• SMILES: c12c(C(=O)N[C@@H](C(F)(F)F)C(C)C)cnn1cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N[C@@H](C(F)(F)F)C(C)C
• InChI: InChI=1S/C14H17F3N4O2/c1-8(2)11(14(15,16)17)20-13(23)10-6-19-21-7-9(3-4-22)5-18-12(10)21/h5-8,11,22H,3-4H2,1-2H3,(H,20,23)/t11-/m1/s1
• InChIKey: DUWZZQSTZSOQEP-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-(2-hydroxyethyl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-(2-hydroxyethyl)-N-[(1R)-2-methyl-1-(trifluoromethyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.799861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5077635
• LogD (pH = 7.4): 1.5077653
• Log P: 1.5077668
• Molar Refractivity: 88.1841 cm^3
• Polarizability: 28.146479 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -3.12
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 6