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

• ChemBase ID: 399865
• Molecular Formular: C16H14FN3O2
• Molecular Mass: 299.2996632
• Monoisotopic Mass: 299.10700492
• SMILES: c1(C(=O)N2Cc3c([nH]nc3)CC2)oc2c(c1C)cccc2F
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C16H14FN3O2/c1-9-11-3-2-4-12(17)15(11)22-14(9)16(21)20-6-5-13-10(8-20)7-18-19-13/h2-4,7H,5-6,8H2,1H3,(H,18,19)
• InChIKey: LIESZRIOMWKFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975729
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7662414
• LogD (pH = 7.4): 1.766329
• Log P: 1.7663313
• Molar Refractivity: 80.5035 cm^3
• Polarizability: 30.190445 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -4.36
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 1