1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(2-phenoxyethyl)piperazine

• ChemBase ID: 377895
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CCc1cc(N2CCN(CC2)CCOc2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C20H25N5O/c1-2-17-16-20(25-19(22-17)8-9-21-25)24-12-10-23(11-13-24)14-15-26-18-6-4-3-5-7-18/h3-9,16H,2,10-15H2,1H3
• InChIKey: CNWSXVLRVNLWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(2-phenoxyethyl)piperazine
• IUPAC Traditional name: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(2-phenoxyethyl)piperazine
• Synonyms: 5-ethyl-7-[4-(2-phenoxyethyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1577038
• LogD (pH = 7.4): 2.805059
• Log P: 3.1733828
• Molar Refractivity: 113.2762 cm^3
• Polarizability: 39.244892 Å^3
• Polar Surface Area: 45.9 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.21
• LOG S: -3.5
• Polar Surface Area: 45.9 Å^2
• Rotatable Bonds: 6