3-(3,4-difluorophenyl)-5-(thiolan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 315510
• Molecular Formular: C16H17F2N3S
• Molecular Mass: 321.3880864
• Monoisotopic Mass: 321.111125
• SMILES: c12c(n[nH]c1CCN(C2)C1CCSC1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1n[nH]c2c1CN(CC2)C1CSCC1
• InChI: InChI=1S/C16H17F2N3S/c17-13-2-1-10(7-14(13)18)16-12-8-21(11-4-6-22-9-11)5-3-15(12)19-20-16/h1-2,7,11H,3-6,8-9H2,(H,19,20)
• InChIKey: JQTGCEZGSPNFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-5-(thiolan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-5-(thiolan-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(3,4-difluorophenyl)-5-(tetrahydro-3-thienyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.364476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49391076
• LogD (pH = 7.4): 2.2507915
• Log P: 2.9052873
• Molar Refractivity: 86.5243 cm^3
• Polarizability: 33.330116 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.94
• LOG S: -4.41
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2