4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 841299
• Molecular Formular: C16H15FN4O2S
• Molecular Mass: 346.3793032
• Monoisotopic Mass: 346.08997496
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CCS(=O)(=O)CC1
• Canonical SMILES: Fc1ccccc1c1cc(N2CCS(=O)(=O)CC2)n2c(n1)ccn2
• InChI: InChI=1S/C16H15FN4O2S/c17-13-4-2-1-3-12(13)14-11-16(21-15(19-14)5-6-18-21)20-7-9-24(22,23)10-8-20/h1-6,11H,7-10H2
• InChIKey: QHUXRIKBEAJRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 7-(1,1-dioxido-4-thiomorpholinyl)-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 1.08
• LOG S: -2.65

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6864096
• LogD (pH = 7.4): 1.6864415
• Log P: 1.6864419
• Molar Refractivity: 98.0379 cm^3
• Polarizability: 34.969513 Å^3
• Polar Surface Area: 67.57 Å^2