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

• ChemBase ID: 688568
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(C(=O)N2Cc3c([nH]nc3)CC2)c(c2c(o1)ccc(c2)CCC)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C19H21N3O2/c1-3-4-13-5-6-17-15(9-13)12(2)18(24-17)19(23)22-8-7-16-14(11-22)10-20-21-16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,21)
• InChIKey: CIVCJHDEEIWIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-[(3-methyl-5-propyl-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): 3.0260983
• LogD (pH = 7.4): 3.026186
• Log P: 3.0261881
• Molar Refractivity: 94.5303 cm^3
• Polarizability: 35.94761 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -5.37
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 1