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

• ChemBase ID: 452773
• Molecular Formular: C21H18FN3O2
• Molecular Mass: 363.3849232
• Monoisotopic Mass: 363.13830505
• SMILES: c12c(n[nH]c2CCN(C(=O)C2Oc3c(C2)cccc3)C1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C21H18FN3O2/c22-16-7-3-2-6-14(16)20-15-12-25(10-9-17(15)23-24-20)21(26)19-11-13-5-1-4-8-18(13)27-19/h1-8,19H,9-12H2,(H,23,24)
• InChIKey: KDVBMZWGVDQSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.333404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1214018
• LogD (pH = 7.4): 3.1214342
• Log P: 3.1214352
• Molar Refractivity: 99.8544 cm^3
• Polarizability: 38.803196 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: 2.87
• LOG S: -4.3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2