3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-(difluoromethyl)-1H-pyrazole

• ChemBase ID: 829324
• Molecular Formular: C12H16F2N4O
• Molecular Mass: 270.2784464
• Monoisotopic Mass: 270.12921759
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C12H16F2N4O/c1-16-4-2-8-6-17(7-10(8)16)11(19)9-3-5-18(15-9)12(13)14/h3,5,8,10,12H,2,4,6-7H2,1H3/t8-,10+/m0/s1
• InChIKey: BQLZDVFIEXXKSY-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-(difluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-(difluoromethyl)pyrazole
• Synonyms: (3aS,6aS)-5-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6897432
• LogD (pH = 7.4): 0.08391059
• Log P: 0.98434395
• Molar Refractivity: 76.7406 cm^3
• Polarizability: 24.373583 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -1.3
• LOG S: -1.37
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2