1-[(2,6-difluorophenyl)methyl]-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-1,2,3-triazole

• ChemBase ID: 864852
• Molecular Formular: C17H19F2N5O
• Molecular Mass: 347.3624664
• Monoisotopic Mass: 347.15576669
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C17H19F2N5O/c18-14-4-1-5-15(19)13(14)10-24-11-16(20-21-24)17(25)23-8-7-22-6-2-3-12(22)9-23/h1,4-5,11-12H,2-3,6-10H2
• InChIKey: GJPABJKPHACISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2,3-triazole
• Synonyms: 2-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7516876
• LogD (pH = 7.4): 1.014886
• Log P: 2.026634
• Molar Refractivity: 100.1249 cm^3
• Polarizability: 32.875538 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -2.13
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3