5-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-methoxyphenol

• ChemBase ID: 662597
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(c(cc1)OC)O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1O)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O4/c1-26-18-4-2-13(8-17(18)25)10-24-7-6-16-15(11-24)21(23-22-16)14-3-5-19-20(9-14)28-12-27-19/h2-5,8-9,25H,6-7,10-12H2,1H3,(H,22,23)
• InChIKey: MHWJAUARGHKPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.853104
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1756407
• LogD (pH = 7.4): 2.658617
• Log P: 2.8695605
• Molar Refractivity: 105.1734 cm^3
• Polarizability: 41.338207 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.75
• LOG S: -3.09
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 3