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

• ChemBase ID: 313558
• Molecular Formular: C19H18F3N5O3
• Molecular Mass: 421.3731296
• Monoisotopic Mass: 421.13617412
• SMILES: c1(c(C(=O)N[C@@H]2CN3C(=O)[C@H](NC(=O)[C@@H]3C2)C)cnn1c1ccccc1)C(F)(F)F
• Canonical SMILES: C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C19H18F3N5O3/c1-10-18(30)26-9-11(7-14(26)17(29)24-10)25-16(28)13-8-23-27(15(13)19(20,21)22)12-5-3-2-4-6-12/h2-6,8,10-11,14H,7,9H2,1H3,(H,24,29)(H,25,28)/t10-,11+,14+/m1/s1
• InChIKey: SVZIPERUINWNHB-SUNKGSAMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.26577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5016696
• LogD (pH = 7.4): 0.4965355
• Log P: 0.5017373
• Molar Refractivity: 99.5865 cm^3
• Polarizability: 37.19636 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.75
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 3