3-phenyl-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase ID: 675172
• Molecular Formular: C22H21N5
• Molecular Mass: 355.43564
• Monoisotopic Mass: 355.1796957
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CC(NCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1NCCN(C1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C22H21N5/c1-3-7-17(8-4-1)19-15-22(27-21(25-19)11-12-24-27)26-14-13-23-20(16-26)18-9-5-2-6-10-18/h1-12,15,20,23H,13-14,16H2
• InChIKey: RBTQUXAUAMWVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC Traditional name: 3-phenyl-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• Synonyms: 5-phenyl-7-(3-phenylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2955955
• LogD (pH = 7.4): 2.9536185
• Log P: 4.131695
• Molar Refractivity: 117.2579 cm^3
• Polarizability: 42.29791 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -3.4
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 3