N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 522470
• Molecular Formular: C12H12F3N5O3
• Molecular Mass: 331.2505896
• Monoisotopic Mass: 331.08922393
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1cc(n[nH]1)C(F)(F)F)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@@H](C2)NC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H12F3N5O3/c13-12(14,15)8-2-6(18-19-8)10(22)17-5-1-7-11(23)16-3-9(21)20(7)4-5/h2,5,7H,1,3-4H2,(H,16,23)(H,17,22)(H,18,19)/t5-,7+/m1/s1
• InChIKey: ADWRRQGWKLMGRB-VDTYLAMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.351511
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4634057
• LogD (pH = 7.4): -1.5076218
• Log P: -1.4628111
• Molar Refractivity: 70.0463 cm^3
• Polarizability: 25.4861 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.32
• LOG S: -3.2
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 2