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

• ChemBase ID: 704675
• Molecular Formular: C17H18F3N3OS
• Molecular Mass: 369.4045296
• Monoisotopic Mass: 369.11226787
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCSC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3OS/c1-25-9-7-15(24)23-8-6-14-13(10-23)16(22-21-14)11-2-4-12(5-3-11)17(18,19)20/h2-5H,6-10H2,1H3,(H,21,22)
• InChIKey: MTWUDNVAKMXNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1458845
• LogD (pH = 7.4): 3.1459754
• Log P: 3.1459765
• Molar Refractivity: 93.6759 cm^3
• Polarizability: 35.504265 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.86
• LOG S: -5.66
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3