6-[3-(1H-pyrazol-5-yl)phenyl]pyridine-3-carbonitrile

• ChemBase ID: 315326
• Molecular Formular: C15H10N4
• Molecular Mass: 246.2667
• Monoisotopic Mass: 246.09054634
• SMILES: c1([nH]ncc1)c1cc(c2ncc(C#N)cc2)ccc1
• Canonical SMILES: N#Cc1ccc(nc1)c1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C15H10N4/c16-9-11-4-5-14(17-10-11)12-2-1-3-13(8-12)15-6-7-18-19-15/h1-8,10H,(H,18,19)
• InChIKey: BMERQTBANIIULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1H-pyrazol-5-yl)phenyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[3-(2H-pyrazol-3-yl)phenyl]pyridine-3-carbonitrile
• Synonyms: 6-[3-(1H-pyrazol-5-yl)phenyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.96769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5159905
• LogD (pH = 7.4): 2.5161421
• Log P: 2.5161557
• Molar Refractivity: 73.088 cm^3
• Polarizability: 30.069899 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.46
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 2