1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase ID: 616358
• Molecular Formular: C22H22N6
• Molecular Mass: 370.45028
• Monoisotopic Mass: 370.19059473
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2ccnn2c(c1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H22N6/c1-2-6-19(7-3-1)20-15-22(28-21(25-20)8-10-24-28)27-13-11-26(12-14-27)17-18-5-4-9-23-16-18/h1-10,15-16H,11-14,17H2
• InChIKey: UBKYFDNFJBFJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-3-ylmethyl)piperazine
• Synonyms: 5-phenyl-7-[4-(3-pyridinylmethyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4084643
• LogD (pH = 7.4): 2.969306
• Log P: 3.2373035
• Molar Refractivity: 120.7255 cm^3
• Polarizability: 43.21131 Å^3
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -1.49
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 4