1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 427586
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSC)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17N3O3S/c1-23-8-15(20)19-5-4-12-11(7-19)16(18-17-12)10-2-3-13-14(6-10)22-9-21-13/h2-3,6H,4-5,7-9H2,1H3,(H,17,18)
• InChIKey: XMRAJSWDSNOUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(methylsulfanyl)ethanone
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[(methylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4467003
• LogD (pH = 7.4): 1.4467916
• Log P: 1.4467928
• Molar Refractivity: 88.8681 cm^3
• Polarizability: 35.135048 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -3.21
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2