5-(1H-indole-3-carbonyl)-1-methyl-N-[3-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 687181
• Molecular Formular: C24H30N6O3
• Molecular Mass: 450.5334
• Monoisotopic Mass: 450.23793885
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]c3c1cccc3)C2)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1c[nH]c2c1cccc2)C)NCCCN1CCOCC1
• InChI: InChI=1S/C24H30N6O3/c1-28-21-7-10-30(24(32)18-15-26-20-6-3-2-5-17(18)20)16-19(21)22(27-28)23(31)25-8-4-9-29-11-13-33-14-12-29/h2-3,5-6,15,26H,4,7-14,16H2,1H3,(H,25,31)
• InChIKey: HOSBAYWNPMPXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indole-3-carbonyl)-1-methyl-N-[3-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(1H-indole-3-carbonyl)-1-methyl-N-[3-(morpholin-4-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(1H-indol-3-ylcarbonyl)-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: 13.270629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8356279
• LogD (pH = 7.4): 0.45553473
• Log P: 0.57379204
• Molar Refractivity: 138.3919 cm^3
• Polarizability: 48.551804 Å^3
• Polar Surface Area: 95.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.25
• LOG S: -4.87
• Polar Surface Area: 95.49 Å^2
• Rotatable Bonds: 6