1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 698065
• Molecular Formular: C20H17F3N4O2
• Molecular Mass: 402.3697896
• Monoisotopic Mass: 402.13036046
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1cc2n(n1)cccn2
• InChI: InChI=1S/C20H17F3N4O2/c21-20(22,23)15-6-1-4-13(10-15)18(28)14-5-2-8-26(12-14)19(29)16-11-17-24-7-3-9-27(17)25-16/h1,3-4,6-7,9-11,14H,2,5,8,12H2
• InChIKey: UBYNPARFNLDTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: [1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.253738
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1979206
• LogD (pH = 7.4): 3.197921
• Log P: 3.197921
• Molar Refractivity: 110.2921 cm^3
• Polarizability: 36.35408 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -5.3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 3