2-{3-[1-(2-fluoroethyl)-1H-pyrazol-3-yl]phenyl}pyrazine

• ChemBase ID: 379267
• Molecular Formular: C15H13FN4
• Molecular Mass: 268.2889232
• Monoisotopic Mass: 268.11242466
• SMILES: n1c(ccn1CCF)c1cc(c2nccnc2)ccc1
• Canonical SMILES: FCCn1ccc(n1)c1cccc(c1)c1cnccn1
• InChI: InChI=1S/C15H13FN4/c16-5-9-20-8-4-14(19-20)12-2-1-3-13(10-12)15-11-17-6-7-18-15/h1-4,6-8,10-11H,5,9H2
• InChIKey: JPFAJQSJGZODGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(2-fluoroethyl)-1H-pyrazol-3-yl]phenyl}pyrazine
• IUPAC Traditional name: 2-{3-[1-(2-fluoroethyl)pyrazol-3-yl]phenyl}pyrazine
• Synonyms: 2-{3-[1-(2-fluoroethyl)-1H-pyrazol-3-yl]phenyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2327907
• LogD (pH = 7.4): 2.2329009
• Log P: 2.232902
• Molar Refractivity: 84.7762 cm^3
• Polarizability: 30.540308 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.25
• LOG S: -3.08
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3