3-methoxy-2-[4-(1H-pyrazol-1-yl)phenyl]pyridine

• ChemBase ID: 862451
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: n1(nccc1)c1ccc(c2ncccc2OC)cc1
• Canonical SMILES: COc1cccnc1c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C15H13N3O/c1-19-14-4-2-9-16-15(14)12-5-7-13(8-6-12)18-11-3-10-17-18/h2-11H,1H3
• InChIKey: YBKDRVMJXAPOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-[4-(1H-pyrazol-1-yl)phenyl]pyridine
• IUPAC Traditional name: 3-methoxy-2-[4-(pyrazol-1-yl)phenyl]pyridine
• Synonyms: 3-methoxy-2-[4-(1H-pyrazol-1-yl)phenyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6542075
• LogD (pH = 7.4): 2.715945
• Log P: 2.7167964
• Molar Refractivity: 73.4902 cm^3
• Polarizability: 30.036198 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -3.28
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3