5-[1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrazin-2-ol

• ChemBase ID: 833248
• Molecular Formular: C12H8FN5O
• Molecular Mass: 257.2232232
• Monoisotopic Mass: 257.07128812
• SMILES: c1(n(ncn1)c1cc(F)ccc1)c1ncc(nc1)O
• Canonical SMILES: Fc1cccc(c1)n1ncnc1c1cnc(cn1)O
• InChI: InChI=1S/C12H8FN5O/c13-8-2-1-3-9(4-8)18-12(16-7-17-18)10-5-15-11(19)6-14-10/h1-7H,(H,15,19)
• InChIKey: CVPCQQVSWZLVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrazin-2-ol
• IUPAC Traditional name: 5-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyrazin-2-ol
• Synonyms: 5-[1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.758835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7814121
• LogD (pH = 7.4): 1.7812272
• Log P: 1.7814145
• Molar Refractivity: 76.5204 cm^3
• Polarizability: 25.30801 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -2.61
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2