4-(3-{pyrazolo[1,5-a]pyridin-7-yl}phenyl)-4H-1,2,4-triazole

• ChemBase ID: 834431
• Molecular Formular: C15H11N5
• Molecular Mass: 261.28134
• Monoisotopic Mass: 261.10144538
• SMILES: n12c(c3cc(n4cnnc4)ccc3)cccc1ccn2
• Canonical SMILES: c1cc(cc(c1)n1cnnc1)c1cccc2n1ncc2
• InChI: InChI=1S/C15H11N5/c1-3-12(9-14(5-1)19-10-16-17-11-19)15-6-2-4-13-7-8-18-20(13)15/h1-11H
• InChIKey: PDWSEQLRZYTVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{pyrazolo[1,5-a]pyridin-7-yl}phenyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(3-{pyrazolo[1,5-a]pyridin-7-yl}phenyl)-1,2,4-triazole
• Synonyms: 7-[3-(4H-1,2,4-triazol-4-yl)phenyl]pyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8728938
• LogD (pH = 7.4): 1.8731195
• Log P: 1.8731223
• Molar Refractivity: 99.1562 cm^3
• Polarizability: 31.169441 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -3.27
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 2