3-(benzyloxy)-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine

• ChemBase ID: 787407
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: n12c(N3CC(OCc4ccccc4)CCC3)cc(nc1ccn2)CC
• Canonical SMILES: CCc1cc(N2CCCC(C2)OCc2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C20H24N4O/c1-2-17-13-20(24-19(22-17)10-11-21-24)23-12-6-9-18(14-23)25-15-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18H,2,6,9,12,14-15H2,1H3
• InChIKey: SRESWZOUFAEJNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• IUPAC Traditional name: 3-(benzyloxy)-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• Synonyms: 7-[3-(benzyloxy)-1-piperidinyl]-5-ethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -4.68

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8252292
• LogD (pH = 7.4): 3.8252752
• Log P: 3.8252757
• Molar Refractivity: 109.5412 cm^3
• Polarizability: 37.72926 Å^3
• Polar Surface Area: 42.66 Å^2