1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 672530
• Molecular Formular: C16H18ClN3OS
• Molecular Mass: 335.85162
• Monoisotopic Mass: 335.08591089
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCSC)c1ccc(cc1)Cl
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3OS/c1-22-9-7-15(21)20-8-6-14-13(10-20)16(19-18-14)11-2-4-12(17)5-3-11/h2-5H,6-10H2,1H3,(H,18,19)
• InChIKey: NUISFXLLJOHOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: 3-(4-chlorophenyl)-5-[3-(methylthio)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.87208
• LogD (pH = 7.4): 2.8721714
• Log P: 2.8721728
• Molar Refractivity: 92.507 cm^3
• Polarizability: 36.37051 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.65
• LOG S: -4.93
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3