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

• ChemBase ID: 451172
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(c(c1)OC)OCO2)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCc3c(C2)c(n[nH]3)c2ccccc2)cc2c1OCO2
• InChI: InChI=1S/C21H21N3O3/c1-25-18-9-14(10-19-21(18)27-13-26-19)11-24-8-7-17-16(12-24)20(23-22-17)15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-13H2,1H3,(H,22,23)
• InChIKey: LXSAUSDPMJXYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.392959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2526734
• LogD (pH = 7.4): 2.8587518
• Log P: 3.1731257
• Molar Refractivity: 103.1925 cm^3
• Polarizability: 40.741947 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.55
• LOG S: -3.37
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3