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

• ChemBase ID: 365939
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: n12c(N3CC(NCC3)c3ccccc3)cc(nc1ccn2)CCC
• Canonical SMILES: CCCc1cc(N2CCNC(C2)c2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C19H23N5/c1-2-6-16-13-19(24-18(22-16)9-10-21-24)23-12-11-20-17(14-23)15-7-4-3-5-8-15/h3-5,7-10,13,17,20H,2,6,11-12,14H2,1H3
• InChIKey: AOZPDPBJCVOTGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5349192
• LogD (pH = 7.4): 2.190786
• Log P: 3.375094
• Molar Refractivity: 106.3131 cm^3
• Polarizability: 36.731113 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -2.9
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 4