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

• ChemBase ID: 794398
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(SC)ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: CSc1cccc(c1)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O2S/c1-27-16-4-2-3-14(9-16)11-24-8-7-18-17(12-24)21(23-22-18)15-5-6-19-20(10-15)26-13-25-19/h2-6,9-10H,7-8,11-13H2,1H3,(H,22,23)
• InChIKey: HPEQLKXRUUQPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8953081
• LogD (pH = 7.4): 3.5613897
• Log P: 3.9590142
• Molar Refractivity: 109.4882 cm^3
• Polarizability: 43.118053 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.13
• LOG S: -4.19
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3