4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}thiomorpholine

• ChemBase ID: 516287
• Molecular Formular: C16H16N4S
• Molecular Mass: 296.39004
• Monoisotopic Mass: 296.10956753
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCSCC1
• Canonical SMILES: S1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C16H16N4S/c1-2-4-13(5-3-1)14-12-16(19-8-10-21-11-9-19)20-15(18-14)6-7-17-20/h1-7,12H,8-11H2
• InChIKey: NFELDKYZRPHXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}thiomorpholine
• IUPAC Traditional name: 4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}thiomorpholine
• Synonyms: 5-phenyl-7-(4-thiomorpholinyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2445037
• LogD (pH = 7.4): 3.2445414
• Log P: 3.244542
• Molar Refractivity: 97.5798 cm^3
• Polarizability: 34.197067 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.43
• LOG S: -3.44
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2