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

• ChemBase ID: 567630
• Molecular Formular: C18H16FN3O3
• Molecular Mass: 341.3363432
• Monoisotopic Mass: 341.11756961
• SMILES: c12c(n[nH]c2CCN(C(=O)c2oc(cc2)OC)C1)c1c(F)cccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C18H16FN3O3/c1-24-16-7-6-15(25-16)18(23)22-9-8-14-12(10-22)17(21-20-14)11-4-2-3-5-13(11)19/h2-7H,8-10H2,1H3,(H,20,21)
• InChIKey: CETGNHDOGLAYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1986942
• LogD (pH = 7.4): 2.1987267
• Log P: 2.1987276
• Molar Refractivity: 89.6153 cm^3
• Polarizability: 34.38868 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -4.12
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2