3-(1H-imidazol-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine

• ChemBase ID: 775849
• Molecular Formular: C17H17F3N6O
• Molecular Mass: 378.3516896
• Monoisotopic Mass: 378.14159385
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N1CC(c2ncc[nH]2)CCC1)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(F)(F)F)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H17F3N6O/c1-10-7-13(17(18,19)20)26-14(23-10)8-12(24-26)16(27)25-6-2-3-11(9-25)15-21-4-5-22-15/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,21,22)
• InChIKey: WIBMGMBMTMJAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine
• Synonyms: 2-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9402198
• LogD (pH = 7.4): 1.6535133
• Log P: 1.6962395
• Molar Refractivity: 101.7538 cm^3
• Polarizability: 33.136074 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.49
• LOG S: -2.85
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3