2-[1-(3-methylphenyl)-1H-pyrazol-3-yl]pyrazine

• ChemBase ID: 515684
• Molecular Formular: C14H12N4
• Molecular Mass: 236.27188
• Monoisotopic Mass: 236.1061964
• SMILES: n1n(ccc1c1nccnc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ccc(n1)c1cnccn1
• InChI: InChI=1S/C14H12N4/c1-11-3-2-4-12(9-11)18-8-5-13(17-18)14-10-15-6-7-16-14/h2-10H,1H3
• InChIKey: WQXMYAPRVMWUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylphenyl)-1H-pyrazol-3-yl]pyrazine
• IUPAC Traditional name: 2-[1-(3-methylphenyl)pyrazol-3-yl]pyrazine
• Synonyms: 2-[1-(3-methylphenyl)-1H-pyrazol-3-yl]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5560622
• LogD (pH = 7.4): 2.5560668
• Log P: 2.556067
• Molar Refractivity: 69.5393 cm^3
• Polarizability: 28.408646 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -3.27
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2