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

• ChemBase ID: 397138
• Molecular Formular: C22H21FN6
• Molecular Mass: 388.4407432
• Monoisotopic Mass: 388.18117292
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1CCN(c2nccc(c2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1cc(N2CCN(CC2)c2nccc(c2)C)n2c(n1)ccn2
• InChI: InChI=1S/C22H21FN6/c1-16-6-8-24-21(14-16)27-10-12-28(13-11-27)22-15-19(17-2-4-18(23)5-3-17)26-20-7-9-25-29(20)22/h2-9,14-15H,10-13H2,1H3
• InChIKey: AGILBYQMCVQRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-methylpyridin-2-yl)piperazine
• IUPAC Traditional name: 1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-methylpyridin-2-yl)piperazine
• Synonyms: 5-(4-fluorophenyl)-7-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3615737
• LogD (pH = 7.4): 4.4481454
• Log P: 4.6545315
• Molar Refractivity: 122.1825 cm^3
• Polarizability: 42.35452 Å^3
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.23
• LOG S: -4.79
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 3