2-(1H-pyrazol-3-yl)-3-(trifluoromethyl)pyridine

• ChemBase ID: 862255
• Molecular Formular: C9H6F3N3
• Molecular Mass: 213.1592496
• Monoisotopic Mass: 213.05138187
• SMILES: c1(C(F)(F)F)c(c2n[nH]cc2)nccc1
• Canonical SMILES: FC(c1cccnc1c1cc[nH]n1)(F)F
• InChI: InChI=1S/C9H6F3N3/c10-9(11,12)6-2-1-4-13-8(6)7-3-5-14-15-7/h1-5H,(H,14,15)
• InChIKey: YFIPAGGIVNAYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.320417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3565145
• LogD (pH = 7.4): 2.3565311
• Log P: 2.3565319
• Molar Refractivity: 47.9544 cm^3
• Polarizability: 18.281599 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.25
• LOG S: -2.68
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2