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

• ChemBase ID: 319611
• Molecular Formular: C17H18FN5O2S
• Molecular Mass: 375.4205232
• Monoisotopic Mass: 375.11652406
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: Fc1ccccc1c1cc(N2CCN(CC2)S(=O)(=O)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H18FN5O2S/c1-26(24,25)22-10-8-21(9-11-22)17-12-15(13-4-2-3-5-14(13)18)20-16-6-7-19-23(16)17/h2-7,12H,8-11H2,1H3
• InChIKey: MQPROESYWCDFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-methanesulfonylpiperazine
• IUPAC Traditional name: 1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-methanesulfonylpiperazine
• Synonyms: 5-(2-fluorophenyl)-7-[4-(methylsulfonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5951023
• LogD (pH = 7.4): 1.5951374
• Log P: 1.5951378
• Molar Refractivity: 106.3584 cm^3
• Polarizability: 37.955208 Å^3
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -3.6
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 2