3-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)pyrazine-2-carbonitrile

• ChemBase ID: 576745
• Molecular Formular: C15H12N6
• Molecular Mass: 276.29598
• Monoisotopic Mass: 276.11234441
• SMILES: n1(nccc1)c1cc(CNc2c(C#N)nccn2)ccc1
• Canonical SMILES: N#Cc1nccnc1NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H12N6/c16-10-14-15(18-7-6-17-14)19-11-12-3-1-4-13(9-12)21-8-2-5-20-21/h1-9H,11H2,(H,18,19)
• InChIKey: IJRRUNBSCFYFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-({[3-(pyrazol-1-yl)phenyl]methyl}amino)pyrazine-2-carbonitrile
• Synonyms: 3-{[3-(1H-pyrazol-1-yl)benzyl]amino}-2-pyrazinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121701
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6573175
• LogD (pH = 7.4): 1.657374
• Log P: 1.6573747
• Molar Refractivity: 80.5754 cm^3
• Polarizability: 30.023666 Å^3
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -2.97
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 4