5-[(2-methoxyphenyl)methyl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 767452
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(OC)cccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1CN1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c1-24-19-10-6-5-9-16(19)13-23-12-11-18-17(14-23)20(22-21-18)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,21,22)
• InChIKey: YOWONMRBSAVRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methoxyphenyl)methyl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-[(2-methoxyphenyl)methyl]-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(2-methoxybenzyl)-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.392959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2868291
• LogD (pH = 7.4): 3.0143366
• Log P: 3.5498922
• Molar Refractivity: 97.4256 cm^3
• Polarizability: 38.340122 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.92
• LOG S: -3.89
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3