2-[3-(1H-pyrazol-3-yl)phenyl]benzonitrile

• ChemBase ID: 672699
• Molecular Formular: C16H11N3
• Molecular Mass: 245.27864
• Monoisotopic Mass: 245.09529737
• SMILES: n1c(c2cc(c3c(C#N)cccc3)ccc2)cc[nH]1
• Canonical SMILES: N#Cc1ccccc1c1cccc(c1)c1cc[nH]n1
• InChI: InChI=1S/C16H11N3/c17-11-14-4-1-2-7-15(14)12-5-3-6-13(10-12)16-8-9-18-19-16/h1-10H,(H,18,19)
• InChIKey: JRULMTXMFCYJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-pyrazol-3-yl)phenyl]benzonitrile
• IUPAC Traditional name: 2-[3-(1H-pyrazol-3-yl)phenyl]benzonitrile
• Synonyms: 3'-(1H-pyrazol-3-yl)-2-biphenylcarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.810659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8136573
• LogD (pH = 7.4): 3.813825
• Log P: 3.813827
• Molar Refractivity: 75.3674 cm^3
• Polarizability: 31.039621 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.66
• LOG S: -4.38
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 2