1-butyl-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-one

• ChemBase ID: 648776
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(n2c(nc(c1)CCC)ccn2)N1CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)c1cc(CCC)nc2n1ncc2
• InChI: InChI=1S/C17H25N5O/c1-3-5-9-20-10-11-21(13-17(20)23)16-12-14(6-4-2)19-15-7-8-18-22(15)16/h7-8,12H,3-6,9-11,13H2,1-2H3
• InChIKey: PXJPTMUJJAGONP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-one
• IUPAC Traditional name: 1-butyl-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-one
• Synonyms: 1-butyl-4-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.518688
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3975039
• LogD (pH = 7.4): 2.3975484
• Log P: 2.3975492
• Molar Refractivity: 100.8797 cm^3
• Polarizability: 34.184418 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.21
• LOG S: -3.39
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 6