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

• ChemBase ID: 576573
• Molecular Formular: C17H20FN3S
• Molecular Mass: 317.4242032
• Monoisotopic Mass: 317.13619688
• SMILES: c12c(n[nH]c1CCN(C2)C1CCSCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C1CCSCC1
• InChI: InChI=1S/C17H20FN3S/c18-13-3-1-2-12(10-13)17-15-11-21(7-4-16(15)19-20-17)14-5-8-22-9-6-14/h1-3,10,14H,4-9,11H2,(H,19,20)
• InChIKey: OXZRZWACZRTUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-5-(thian-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(3-fluorophenyl)-5-(thian-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(3-fluorophenyl)-5-(tetrahydro-2H-thiopyran-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334203
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3889939
• LogD (pH = 7.4): 2.1624432
• Log P: 2.9784527
• Molar Refractivity: 91.0193 cm^3
• Polarizability: 35.516006 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: 3.01
• LOG S: -4.39
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2