2-(3-fluorophenyl)-5-(1,2,3-thiadiazol-4-yl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 585694
• Molecular Formular: C14H8FN5OS
• Molecular Mass: 313.3096232
• Monoisotopic Mass: 313.04335912
• SMILES: n12c(cc(n1)c1cc(F)ccc1)[nH]c(cc2=O)c1nnsc1
• Canonical SMILES: Fc1cccc(c1)c1nn2c(c1)[nH]c(cc2=O)c1csnn1
• InChI: InChI=1S/C14H8FN5OS/c15-9-3-1-2-8(4-9)10-5-13-16-11(12-7-22-19-17-12)6-14(21)20(13)18-10/h1-7,16H
• InChIKey: IJBPDMLRZNUFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-5-(1,2,3-thiadiazol-4-yl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-(3-fluorophenyl)-5-(1,2,3-thiadiazol-4-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-(3-fluorophenyl)-5-(1,2,3-thiadiazol-4-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.603925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.553833
• LogD (pH = 7.4): 2.5535786
• Log P: 2.5538366
• Molar Refractivity: 81.4166 cm^3
• Polarizability: 30.13596 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -2.74
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 2