4-hydroxy-3-{pyrazolo[1,5-a]pyridin-7-yl}benzonitrile

• ChemBase ID: 723945
• Molecular Formular: C14H9N3O
• Molecular Mass: 235.24076
• Monoisotopic Mass: 235.07456192
• SMILES: n12c(c3c(ccc(C#N)c3)O)cccc1ccn2
• Canonical SMILES: N#Cc1ccc(c(c1)c1cccc2n1ncc2)O
• InChI: InChI=1S/C14H9N3O/c15-9-10-4-5-14(18)12(8-10)13-3-1-2-11-6-7-16-17(11)13/h1-8,18H
• InChIKey: ARBJOZCEMOGOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-{pyrazolo[1,5-a]pyridin-7-yl}benzonitrile
• IUPAC Traditional name: 4-hydroxy-3-{pyrazolo[1,5-a]pyridin-7-yl}benzonitrile
• Synonyms: 4-hydroxy-3-pyrazolo[1,5-a]pyridin-7-ylbenzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2580857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6153893
• LogD (pH = 7.4): 2.2493246
• Log P: 2.6229403
• Molar Refractivity: 78.6941 cm^3
• Polarizability: 27.368614 Å^3
• Polar Surface Area: 61.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -3.29
• Polar Surface Area: 61.32 Å^2
• Rotatable Bonds: 1