2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine

• ChemBase ID: 686468
• Molecular Formular: C9H6F3N3
• Molecular Mass: 213.1592496
• Monoisotopic Mass: 213.05138187
• SMILES: c1(c2cc(C(F)(F)F)ccn2)c[nH]nc1
• Canonical SMILES: FC(c1ccnc(c1)c1c[nH]nc1)(F)F
• InChI: InChI=1S/C9H6F3N3/c10-9(11,12)7-1-2-13-8(3-7)6-4-14-15-5-6/h1-5H,(H,14,15)
• InChIKey: KNGHAPDBZVDQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine
• Synonyms: 2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2165575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9670241
• LogD (pH = 7.4): 1.9706287
• Log P: 1.9706815
• Molar Refractivity: 48.3264 cm^3
• Polarizability: 18.27483 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: 2.04
• LOG S: -2.5
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1