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

• ChemBase ID: 525819
• Molecular Formular: C19H18F3N5O4
• Molecular Mass: 437.3725296
• Monoisotopic Mass: 437.13108874
• SMILES: c1(c(C(=O)N[C@@H]2CN3C(=O)[C@@H](NC(=O)[C@@H]3C2)CO)cnn1c1ccccc1)C(F)(F)F
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C19H18F3N5O4/c20-19(21,22)15-12(7-23-27(15)11-4-2-1-3-5-11)16(29)24-10-6-14-17(30)25-13(9-28)18(31)26(14)8-10/h1-5,7,10,13-14,28H,6,8-9H2,(H,24,29)(H,25,30)/t10-,13-,14-/m0/s1
• InChIKey: LZOLYWZDQQLGCA-BPNCWPANSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.882318
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5453339
• LogD (pH = 7.4): -0.5576183
• Log P: -0.54517263
• Molar Refractivity: 101.1302 cm^3
• Polarizability: 37.899563 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.23
• LOG S: -2.83
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 4