N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 557290
• Molecular Formular: C18H16ClN5O
• Molecular Mass: 353.80554
• Monoisotopic Mass: 353.10433784
• SMILES: n12c(nc(cc1NCc1cc(no1)c1c(Cl)cccc1)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2onc(c2)c2ccccc2Cl)n2c(n1)ccn2
• InChI: InChI=1S/C18H16ClN5O/c1-2-12-9-18(24-17(22-12)7-8-21-24)20-11-13-10-16(23-25-13)14-5-3-4-6-15(14)19/h3-10,20H,2,11H2,1H3
• InChIKey: JUILWEJEIUGVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-{[3-(2-chlorophenyl)-5-isoxazolyl]methyl}-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.46
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.14

JChem

• Molar Refractivity: 107.9402 cm^3
• Polarizability: 37.37254 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6930401
• LogD (pH = 7.4): 3.693087
• Log P: 3.6930878