4-phenyl-3-[1-(1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole

• ChemBase ID: 543395
• Molecular Formular: C13H13N5
• Molecular Mass: 239.27582
• Monoisotopic Mass: 239.11709544
• SMILES: c1(n(cnn1)c1ccccc1)C(n1nccc1)C
• Canonical SMILES: CC(c1nncn1c1ccccc1)n1cccn1
• InChI: InChI=1S/C13H13N5/c1-11(18-9-5-8-15-18)13-16-14-10-17(13)12-6-3-2-4-7-12/h2-11H,1H3
• InChIKey: WRYAAVGTHIBGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3-[1-(1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-phenyl-3-[1-(pyrazol-1-yl)ethyl]-1,2,4-triazole
• Synonyms: 4-phenyl-3-[1-(1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5699584
• LogD (pH = 7.4): 1.5702192
• Log P: 1.5702225
• Molar Refractivity: 91.5595 cm^3
• Polarizability: 26.537527 Å^3
• Polar Surface Area: 48.53 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: 2.02
• LOG S: -2.67
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 3