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

• ChemBase ID: 533330
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2CCc3c(C2)c[nH]n3)cc2c1OCO2
• InChI: InChI=1S/C15H17N3O3/c1-19-13-4-10(5-14-15(13)21-9-20-14)7-18-3-2-12-11(8-18)6-16-17-12/h4-6H,2-3,7-9H2,1H3,(H,16,17)
• InChIKey: FOQJKFFBWBLGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784007
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5371302
• LogD (pH = 7.4): 1.1103894
• Log P: 1.4785738
• Molar Refractivity: 77.8626 cm^3
• Polarizability: 29.808735 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -1.68
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3