3-(4-fluorophenyl)-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one

• ChemBase ID: 623451
• Molecular Formular: C18H16FN5O2
• Molecular Mass: 353.3503432
• Monoisotopic Mass: 353.128803
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)c(n2c(nc1)ccn2)C
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H16FN5O2/c1-11-14(10-21-15-6-7-22-24(11)15)18(26)23-9-8-20-17(25)16(23)12-2-4-13(19)5-3-12/h2-7,10,16H,8-9H2,1H3,(H,20,25)
• InChIKey: VXGMRILNFIMFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one
• Synonyms: 3-(4-fluorophenyl)-4-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.9528112
• LogD (pH = 7.4): 0.95284754
• Log P: 0.9528495
• Molar Refractivity: 103.2039 cm^3
• Polarizability: 34.173138 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.799373
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.55
• LOG S: -2.62
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4