5-cyclopropanecarbonyl-3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 506109
• Molecular Formular: C16H16FN3O
• Molecular Mass: 285.3161432
• Monoisotopic Mass: 285.12774037
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)C1CC1
• InChI: InChI=1S/C16H16FN3O/c17-13-4-2-1-3-11(13)15-12-9-20(16(21)10-5-6-10)8-7-14(12)18-19-15/h1-4,10H,5-9H2,(H,18,19)
• InChIKey: VNUPLVXWOOXTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1324494
• LogD (pH = 7.4): 2.132482
• Log P: 2.132483
• Molar Refractivity: 78.2366 cm^3
• Polarizability: 30.377567 Å^3
• Polar Surface Area: 48.99 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: 2.49
• LOG S: -3.41
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2