1-(4-fluoro-2-{[1,2,4]triazolo[4,3-a]pyrazin-3-yl}phenyl)-1H-pyrazole

• ChemBase ID: 845370
• Molecular Formular: C14H9FN6
• Molecular Mass: 280.2598632
• Monoisotopic Mass: 280.08727254
• SMILES: c1(n2c(nn1)cncc2)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)c1nnc2n1ccnc2)n1cccn1
• InChI: InChI=1S/C14H9FN6/c15-10-2-3-12(21-6-1-4-17-21)11(8-10)14-19-18-13-9-16-5-7-20(13)14/h1-9H
• InChIKey: AVDIOZTUXISMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-{[1,2,4]triazolo[4,3-a]pyrazin-3-yl}phenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(4-fluoro-2-{[1,2,4]triazolo[4,3-a]pyrazin-3-yl}phenyl)pyrazole
• Synonyms: 3-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl][1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.83461595
• LogD (pH = 7.4): 0.8347148
• Log P: 0.834716
• Molar Refractivity: 87.6754 cm^3
• Polarizability: 28.531206 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -2.63
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 2