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

• ChemBase ID: 715858
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: n12c(N3CC(=O)NCC3)cc(nc1ccn2)CCC
• Canonical SMILES: CCCc1cc(N2CCNC(=O)C2)n2c(n1)ccn2
• InChI: InChI=1S/C13H17N5O/c1-2-3-10-8-13(17-7-6-14-12(19)9-17)18-11(16-10)4-5-15-18/h4-5,8H,2-3,6-7,9H2,1H3,(H,14,19)
• InChIKey: QGIMBQXBYDTVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.820806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8499287
• LogD (pH = 7.4): 0.84997326
• Log P: 0.849974
• Molar Refractivity: 82.1094 cm^3
• Polarizability: 26.836807 Å^3
• Polar Surface Area: 62.53 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: -0.44
• LOG S: -2.03
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 3