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

• ChemBase ID: 522697
• Molecular Formular: C17H18FN3O2
• Molecular Mass: 315.3421232
• Monoisotopic Mass: 315.13830505
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1COCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)C1COCC1
• InChI: InChI=1S/C17H18FN3O2/c18-13-3-1-2-11(8-13)16-14-9-21(6-4-15(14)19-20-16)17(22)12-5-7-23-10-12/h1-3,8,12H,4-7,9-10H2,(H,19,20)
• InChIKey: MLZZHSZIDMRWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(3-fluorophenyl)-5-(oxolane-3-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(3-fluorophenyl)-5-(tetrahydro-3-furanylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.008056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4849523
• LogD (pH = 7.4): 1.4850302
• Log P: 1.4850312
• Molar Refractivity: 84.8331 cm^3
• Polarizability: 32.916912 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -3.33
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2