2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase ID: 490378
• Molecular Formular: C15H16F3N5O2
• Molecular Mass: 355.3150496
• Monoisotopic Mass: 355.12560944
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(Cn1cc(ccc1=O)C(F)(F)F)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H16F3N5O2/c16-15(17,18)10-1-2-14(25)22(8-10)9-13(24)20-6-11-5-12-7-19-3-4-23(12)21-11/h1-2,5,8,19H,3-4,6-7,9H2,(H,20,24)
• InChIKey: KRMCGFSCGMSPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC Traditional name: 2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• Synonyms: 2-[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.003698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8112617
• LogD (pH = 7.4): -1.1429483
• Log P: -0.71632683
• Molar Refractivity: 95.1103 cm^3
• Polarizability: 30.610762 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.94
• LOG S: -2.3
• Polar Surface Area: 80.95 Å^2
• Rotatable Bonds: 5