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

• ChemBase ID: 661215
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(c(cc1)OC)COC)c1ccccc1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-26-15-18-12-16(8-9-21(18)27-2)13-25-11-10-20-19(14-25)22(24-23-20)17-6-4-3-5-7-17/h3-9,12H,10-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: HXLLUORDTCGKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.392959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3917886
• LogD (pH = 7.4): 3.046469
• Log P: 3.425669
• Molar Refractivity: 108.9927 cm^3
• Polarizability: 42.67969 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -4.27
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4