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

• ChemBase ID: 404880
• Molecular Formular: C24H27F2N5O
• Molecular Mass: 439.5008864
• Monoisotopic Mass: 439.21836695
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)Cc1c(F)cccc1F)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C24H27F2N5O/c1-16(2)13-31-22-8-10-30(14-18-20(25)6-3-7-21(18)26)15-19(22)23(29-31)24(32)28-12-17-5-4-9-27-11-17/h3-7,9,11,16H,8,10,12-15H2,1-2H3,(H,28,32)
• InChIKey: VVJANBLDPKMJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.019322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8053262
• LogD (pH = 7.4): 3.2850947
• Log P: 3.2948384
• Molar Refractivity: 131.65 cm^3
• Polarizability: 44.819946 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.41
• LOG S: -5.28
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6