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

• ChemBase ID: 830881
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSCCC)c1c(OC)cccc1
• Canonical SMILES: CCCSCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1OC
• InChI: InChI=1S/C18H23N3O2S/c1-3-10-24-12-17(22)21-9-8-15-14(11-21)18(20-19-15)13-6-4-5-7-16(13)23-2/h4-7H,3,8-12H2,1-2H3,(H,19,20)
• InChIKey: GEBQTGWXTKMBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.779739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4413955
• LogD (pH = 7.4): 2.4414399
• Log P: 2.4414406
• Molar Refractivity: 98.8862 cm^3
• Polarizability: 38.879456 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.56
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6