2-[3-(1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)pyridine

• ChemBase ID: 496773
• Molecular Formular: C15H10F3N3
• Molecular Mass: 289.2552096
• Monoisotopic Mass: 289.082682
• SMILES: C(c1cnc(c2cc(c3n[nH]cc3)ccc2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)c1cccc(c1)c1cc[nH]n1)(F)F
• InChI: InChI=1S/C15H10F3N3/c16-15(17,18)12-4-5-13(19-9-12)10-2-1-3-11(8-10)14-6-7-20-21-14/h1-9H,(H,20,21)
• InChIKey: UCUGDYQFEGWITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-[3-(1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)pyridine
• Synonyms: 2-[3-(1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.80468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0007806
• LogD (pH = 7.4): 4.00372
• Log P: 4.003757
• Molar Refractivity: 73.0906 cm^3
• Polarizability: 29.031725 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.97
• LOG S: -4.7
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3