5-(2,3-difluorobenzoyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 346479
• Molecular Formular: C24H25F2N5O2
• Molecular Mass: 453.4844064
• Monoisotopic Mass: 453.19763151
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(F)ccc1)F)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cccc(c1F)F)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C24H25F2N5O2/c1-15(2)13-31-20-8-10-30(24(33)17-6-3-7-19(25)21(17)26)14-18(20)22(29-31)23(32)28-12-16-5-4-9-27-11-16/h3-7,9,11,15H,8,10,12-14H2,1-2H3,(H,28,32)
• InChIKey: PRWKVCMIWFMUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-difluorobenzoyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2,3-difluorobenzoyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(2,3-difluorobenzoyl)-1-isobutyl-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5789058
• LogD (pH = 7.4): 2.6504204
• Log P: 2.651434
• Molar Refractivity: 131.9791 cm^3
• Polarizability: 44.43218 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -6.38
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5