5-methyl-N-(3-phenoxypropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 631587
• Molecular Formular: C18H17F3N4O2
• Molecular Mass: 378.3483896
• Monoisotopic Mass: 378.13036046
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)NCCCOc1ccccc1)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(F)(F)F)C(=O)NCCCOc1ccccc1
• InChI: InChI=1S/C18H17F3N4O2/c1-12-10-15(18(19,20)21)25-16(23-12)11-14(24-25)17(26)22-8-5-9-27-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,22,26)
• InChIKey: KXHXUYBIGJQKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(3-phenoxypropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-(3-phenoxypropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: 5-methyl-N-(3-phenoxypropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.909394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.746368
• LogD (pH = 7.4): 2.7463684
• Log P: 2.7463684
• Molar Refractivity: 103.237 cm^3
• Polarizability: 33.96361 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.96
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7