3-ethyl-5-{[2-(2-phenylethynyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 845381
• Molecular Formular: C23H23N3
• Molecular Mass: 341.44882
• Monoisotopic Mass: 341.18919775
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1c(C#Cc2ccccc2)cccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C23H23N3/c1-2-22-21-17-26(15-14-23(21)25-24-22)16-20-11-7-6-10-19(20)13-12-18-8-4-3-5-9-18/h3-11H,2,14-17H2,1H3,(H,24,25)
• InChIKey: DWAJNQNNONSCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-{[2-(2-phenylethynyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-ethyl-5-{[2-(2-phenylethynyl)phenyl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-ethyl-5-[2-(phenylethynyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792421
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.511527
• LogD (pH = 7.4): 4.1967797
• Log P: 4.6274633
• Molar Refractivity: 103.2532 cm^3
• Polarizability: 40.626987 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.53
• LOG S: -4.55
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5