5-[4-(1H-pyrazol-1-yl)phenyl]pyrazin-2-amine

• ChemBase ID: 771400
• Molecular Formular: C13H11N5
• Molecular Mass: 237.25994
• Monoisotopic Mass: 237.10144538
• SMILES: n1(nccc1)c1ccc(c2ncc(nc2)N)cc1
• Canonical SMILES: Nc1cnc(cn1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C13H11N5/c14-13-9-15-12(8-16-13)10-2-4-11(5-3-10)18-7-1-6-17-18/h1-9H,(H2,14,16)
• InChIKey: WJSCJYVGOUQQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1H-pyrazol-1-yl)phenyl]pyrazin-2-amine
• IUPAC Traditional name: 5-[4-(pyrazol-1-yl)phenyl]pyrazin-2-amine
• Synonyms: 5-[4-(1H-pyrazol-1-yl)phenyl]-2-pyrazinamine

CALCULATED PROPERTIES

JChem

• Polarizability: 27.734676 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4221343
• LogD (pH = 7.4): 1.4223243
• Log P: 1.4223267
• Molar Refractivity: 69.884 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -2.65