4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrazole-3-carbonitrile

• ChemBase ID: 686724
• Molecular Formular: C13H9N5
• Molecular Mass: 235.24406
• Monoisotopic Mass: 235.08579531
• SMILES: c1(c(n[nH]c1)C#N)c1ccc(n2nccc2)cc1
• Canonical SMILES: N#Cc1n[nH]cc1c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C13H9N5/c14-8-13-12(9-15-17-13)10-2-4-11(5-3-10)18-7-1-6-16-18/h1-7,9H,(H,15,17)
• InChIKey: AEAAPPUGHXXHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrazole-3-carbonitrile
• IUPAC Traditional name: 4-[4-(pyrazol-1-yl)phenyl]-1H-pyrazole-3-carbonitrile
• Synonyms: 4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrazole-3-carbonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -2.55

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.308492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.252362
• LogD (pH = 7.4): 2.2524195
• Log P: 2.2524202
• Molar Refractivity: 68.5929 cm^3
• Polarizability: 27.029675 Å^3
• Polar Surface Area: 70.29 Å^2