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

• ChemBase ID: 370137
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: c1(n2nccc2)c(ccc(c1)OC)c1nccnc1
• Canonical SMILES: COc1ccc(c(c1)n1cccn1)c1cnccn1
• InChI: InChI=1S/C14H12N4O/c1-19-11-3-4-12(13-10-15-6-7-16-13)14(9-11)18-8-2-5-17-18/h2-10H,1H3
• InChIKey: WGJVCHLXSQAQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4990633
• LogD (pH = 7.4): 1.4991231
• Log P: 1.4991239
• Molar Refractivity: 71.3333 cm^3
• Polarizability: 29.111471 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -2.91
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3