5-[5-(2-chlorophenyl)furan-2-carbonyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 374248
• Molecular Formular: C17H14ClN3O2
• Molecular Mass: 327.76496
• Monoisotopic Mass: 327.07745438
• SMILES: N1(C(=O)c2oc(c3c(Cl)cccc3)cc2)Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C17H14ClN3O2/c18-13-4-2-1-3-12(13)15-5-6-16(23-15)17(22)21-8-7-14-11(10-21)9-19-20-14/h1-6,9H,7-8,10H2,(H,19,20)
• InChIKey: ZBUNZVFOPOTXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6435375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.601071
• LogD (pH = 7.4): 2.601124
• Log P: 2.601125
• Molar Refractivity: 88.171 cm^3
• Polarizability: 34.06126 Å^3
• Polar Surface Area: 62.13 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: 2.78
• LOG S: -3.96
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2