1-(4-fluorophenyl)-2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethan-1-ol

• ChemBase ID: 618276
• Molecular Formular: C17H19FN4O
• Molecular Mass: 314.3573632
• Monoisotopic Mass: 314.15428947
• SMILES: n12c(nc(cc1NCC(c1ccc(cc1)F)O)C(C)C)ccn2
• Canonical SMILES: Fc1ccc(cc1)C(CNc1cc(nc2n1ncc2)C(C)C)O
• InChI: InChI=1S/C17H19FN4O/c1-11(2)14-9-17(22-16(21-14)7-8-20-22)19-10-15(23)12-3-5-13(18)6-4-12/h3-9,11,15,19,23H,10H2,1-2H3
• InChIKey: YOZWCSMRQBVLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethan-1-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethanol
• Synonyms: 1-(4-fluorophenyl)-2-[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.08
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.03

JChem

• Molar Refractivity: 97.8051 cm^3
• Polarizability: 32.530243 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.064688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.826728
• LogD (pH = 7.4): 2.8267734
• Log P: 2.8267741