1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-fluorophenyl)methyl]piperazine

• ChemBase ID: 563736
• Molecular Formular: C19H22FN5
• Molecular Mass: 339.4098832
• Monoisotopic Mass: 339.18592395
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN5/c1-2-16-13-19(25-18(22-16)7-8-21-25)24-11-9-23(10-12-24)14-15-5-3-4-6-17(15)20/h3-8,13H,2,9-12,14H2,1H3
• InChIKey: HLMYNIKRIWJUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-fluorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-fluorophenyl)methyl]piperazine
• Synonyms: 5-ethyl-7-[4-(2-fluorobenzyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9364946
• LogD (pH = 7.4): 3.2650378
• Log P: 3.3965082
• Molar Refractivity: 107.553 cm^3
• Polarizability: 36.375603 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -3.18
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 4