5-ethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 579452
• Molecular Formular: C15H13F3N4
• Molecular Mass: 306.2857296
• Monoisotopic Mass: 306.1092311
• SMILES: n12c(nc(cc1NCc1cc(c(c(c1)F)F)F)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2cc(F)c(c(c2)F)F)n2c(n1)ccn2
• InChI: InChI=1S/C15H13F3N4/c1-2-10-7-14(22-13(21-10)3-4-20-22)19-8-9-5-11(16)15(18)12(17)6-9/h3-7,19H,2,8H2,1H3
• InChIKey: ADJKTVWMPFGBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-ethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-ethyl-N-(3,4,5-trifluorobenzyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.199479
• LogD (pH = 7.4): 3.199526
• Log P: 3.1995268
• Molar Refractivity: 87.7009 cm^3
• Polarizability: 27.702461 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.21
• LOG S: -4.17
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 4