2-{3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol

• ChemBase ID: 751092
• Molecular Formular: C14H15F3N4O3
• Molecular Mass: 344.2891096
• Monoisotopic Mass: 344.10962502
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N4O3/c15-14(16,17)11-8-20(2-4-24-11)13(23)10-6-19-21-7-9(1-3-22)5-18-12(10)21/h5-7,11,22H,1-4,8H2
• InChIKey: WOIZQYUBDCIOHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• Synonyms: 2-(3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.726038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26863605
• LogD (pH = 7.4): 0.2686393
• Log P: 0.26863933
• Molar Refractivity: 88.4111 cm^3
• Polarizability: 28.242912 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.53
• LOG S: -0.86
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4