3-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3-phenylpropan-1-ol

• ChemBase ID: 501911
• Molecular Formular: C21H19FN4O
• Molecular Mass: 362.4001632
• Monoisotopic Mass: 362.15428947
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)NC(c1ccccc1)CCO
• Canonical SMILES: OCCC(c1ccccc1)Nc1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C21H19FN4O/c22-17-8-6-16(7-9-17)19-14-21(26-20(25-19)10-12-23-26)24-18(11-13-27)15-4-2-1-3-5-15/h1-10,12,14,18,24,27H,11,13H2
• InChIKey: HJYRXYZILMWGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3-phenylpropan-1-ol
• IUPAC Traditional name: 3-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3-phenylpropan-1-ol
• Synonyms: 3-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3-phenyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.911896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5448785
• LogD (pH = 7.4): 3.5449169
• Log P: 3.5449173
• Molar Refractivity: 113.6418 cm^3
• Polarizability: 39.855427 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: 2.89
• LOG S: -4.31
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 6