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

• ChemBase ID: 569046
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(OCCC)cccc2)C1)c1ccccc1
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-2-14-27-20-11-7-6-10-17(20)22(26)25-13-12-19-18(15-25)21(24-23-19)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H,23,24)
• InChIKey: XWURGSUJNFNLPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7857254
• LogD (pH = 7.4): 3.785817
• Log P: 3.7858183
• Molar Refractivity: 107.0273 cm^3
• Polarizability: 41.52092 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -4.97
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5