4-(1H-imidazol-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine

• ChemBase ID: 731219
• Molecular Formular: C17H17F3N6O
• Molecular Mass: 378.3516896
• Monoisotopic Mass: 378.14159385
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)N1CCC(CC1)c1ncc[nH]1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N6O/c1-10-8-13(17(18,19)20)26-15(24-10)12(9-23-26)16(27)25-6-2-11(3-7-25)14-21-4-5-22-14/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,21,22)
• InChIKey: PQYIFTSWQKGDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine
• Synonyms: 3-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38622284
• LogD (pH = 7.4): 1.1092348
• Log P: 1.1544816
• Molar Refractivity: 102.2798 cm^3
• Polarizability: 33.136185 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: -1.3
• LOG S: -2.16
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3