5-(2-methoxy-4-methylbenzoyl)-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 410580
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(cc(cc2)C)OC)C1)COc1ccccc1
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-15-8-9-17(21(12-15)27-2)22(26)25-11-10-19-18(13-25)20(24-23-19)14-28-16-6-4-3-5-7-16/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: UGEHVFGRKZBNLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.035091
• LogD (pH = 7.4): 3.035101
• Log P: 3.0351074
• Molar Refractivity: 108.5853 cm^3
• Polarizability: 40.746296 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -4.82
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5