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

• ChemBase ID: 758555
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c12c(n[nH]c1CCN(C2)C(CCSC)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCCC(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H23N3O2S/c1-12(6-8-24-2)21-7-5-15-14(10-21)18(20-19-15)13-3-4-16-17(9-13)23-11-22-16/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,19,20)
• InChIKey: CUQDHUZBXHBUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39406046
• LogD (pH = 7.4): 2.1683662
• Log P: 3.0311353
• Molar Refractivity: 98.3728 cm^3
• Polarizability: 39.05724 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -3.59
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4