2,6-dimethyl-3-[3-(1H-pyrazol-3-yl)phenyl]pyridine

• ChemBase ID: 670743
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: n1c(c(c2cc(c3n[nH]cc3)ccc2)ccc1C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C16H15N3/c1-11-6-7-15(12(2)18-11)13-4-3-5-14(10-13)16-8-9-17-19-16/h3-10H,1-2H3,(H,17,19)
• InChIKey: ONCHTJQXLXGFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-3-[3-(1H-pyrazol-3-yl)phenyl]pyridine
• IUPAC Traditional name: 2,6-dimethyl-3-[3-(1H-pyrazol-3-yl)phenyl]pyridine
• Synonyms: 2,6-dimethyl-3-[3-(1H-pyrazol-3-yl)phenyl]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 3.43
• LOG S: -3.95

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.810671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2688544
• LogD (pH = 7.4): 2.9780035
• Log P: 3.0027988
• Molar Refractivity: 76.6719 cm^3
• Polarizability: 31.82897 Å^3
• Polar Surface Area: 41.57 Å^2