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

• ChemBase ID: 573630
• Molecular Formular: C16H19N3S
• Molecular Mass: 285.40716
• Monoisotopic Mass: 285.12996862
• SMILES: c12c(n[nH]c1CCN(C2)C1CCSC1)c1ccccc1
• Canonical SMILES: C1SCC(C1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C16H19N3S/c1-2-4-12(5-3-1)16-14-10-19(13-7-9-20-11-13)8-6-15(14)17-18-16/h1-5,13H,6-11H2,(H,17,18)
• InChIKey: JXAZPTHXYNWPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.392969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17044209
• LogD (pH = 7.4): 1.9326072
• Log P: 2.6198835
• Molar Refractivity: 86.0915 cm^3
• Polarizability: 34.072796 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: 2.48
• LOG S: -3.73
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2