5-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methyl-N-[3-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 819848
• Molecular Formular: C26H32ClN5O3
• Molecular Mass: 498.01698
• Monoisotopic Mass: 497.21936759
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(c2c(Cl)cccc2)cc1)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc(o1)c1ccccc1Cl)C)NCCCN1CCOCC1
• InChI: InChI=1S/C26H32ClN5O3/c1-30-23-9-12-32(17-19-7-8-24(35-19)20-5-2-3-6-22(20)27)18-21(23)25(29-30)26(33)28-10-4-11-31-13-15-34-16-14-31/h2-3,5-8H,4,9-18H2,1H3,(H,28,33)
• InChIKey: DIKGAQMYRZIFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methyl-N-[3-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methyl-N-[3-(morpholin-4-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-{[5-(2-chlorophenyl)-2-furyl]methyl}-1-methyl-N-[3-(4-morpholinyl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.120256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6325874
• LogD (pH = 7.4): 2.0631554
• Log P: 2.3499522
• Molar Refractivity: 149.1857 cm^3
• Polarizability: 53.4906 Å^3
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.54
• LOG S: -4.66
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 8