1-methyl-N-(pyridin-3-ylmethyl)-5-{[4-(trifluoromethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 390145
• Molecular Formular: C22H22F3N5O2
• Molecular Mass: 445.4375896
• Monoisotopic Mass: 445.17255963
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(OC(F)(F)F)cc1)C)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc(cc1)OC(F)(F)F)C)NCc1cccnc1
• InChI: InChI=1S/C22H22F3N5O2/c1-29-19-8-10-30(13-15-4-6-17(7-5-15)32-22(23,24)25)14-18(19)20(28-29)21(31)27-12-16-3-2-9-26-11-16/h2-7,9,11H,8,10,12-14H2,1H3,(H,27,31)
• InChIKey: DFXDTKQYEDYDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(pyridin-3-ylmethyl)-5-{[4-(trifluoromethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-(pyridin-3-ylmethyl)-5-{[4-(trifluoromethoxy)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-methyl-N-(3-pyridinylmethyl)-5-[4-(trifluoromethoxy)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0258875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7296253
• LogD (pH = 7.4): 3.0807526
• Log P: 3.1962428
• Molar Refractivity: 120.5433 cm^3
• Polarizability: 41.73707 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.7
• LOG S: -5.29
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6