2-methyl-6-(1H-pyrazol-3-yl)-4-(trifluoromethyl)pyridine

• ChemBase ID: 560288
• Molecular Formular: C10H8F3N3
• Molecular Mass: 227.1858296
• Monoisotopic Mass: 227.06703193
• SMILES: C(c1cc(c2n[nH]cc2)nc(c1)C)(F)(F)F
• Canonical SMILES: Cc1cc(cc(n1)c1n[nH]cc1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3/c1-6-4-7(10(11,12)13)5-9(15-6)8-2-3-14-16-8/h2-5H,1H3,(H,14,16)
• InChIKey: RKBVVZIQNIOVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1H-pyrazol-3-yl)-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-methyl-6-(1H-pyrazol-3-yl)-4-(trifluoromethyl)pyridine
• Synonyms: 2-methyl-6-(1H-pyrazol-3-yl)-4-(trifluoromethyl)pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 2.75
• LOG S: -3.21
• Polar Surface Area: 41.57 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.074346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4878216
• LogD (pH = 7.4): 2.487901
• Log P: 2.487902
• Molar Refractivity: 52.5459 cm^3
• Polarizability: 20.018232 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2