7-(propan-2-yl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 420108
• Molecular Formular: C11H12F3N5O
• Molecular Mass: 287.2410896
• Monoisotopic Mass: 287.09939469
• SMILES: c12n(c(cc(n1)C(=O)NCC(F)(F)F)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)NCC(F)(F)F)C
• InChI: InChI=1S/C11H12F3N5O/c1-6(2)8-3-7(9(20)15-4-11(12,13)14)18-10-16-5-17-19(8)10/h3,5-6H,4H2,1-2H3,(H,15,20)
• InChIKey: BVLCKLJMHCFMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(propan-2-yl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 7-isopropyl-N-(2,2,2-trifluoroethyl)[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.803404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7148714
• LogD (pH = 7.4): 1.7148719
• Log P: 1.714872
• Molar Refractivity: 76.8034 cm^3
• Polarizability: 23.071184 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.16
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 4