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

• ChemBase ID: 318514
• Molecular Formular: C22H30F2N4O2
• Molecular Mass: 420.4960064
• Monoisotopic Mass: 420.23368266
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)CCC(C)C
• InChI: InChI=1S/C22H30F2N4O2/c1-15(2)7-11-28-20-8-10-27(13-16-18(23)5-4-6-19(16)24)14-17(20)21(26-28)22(29)25-9-12-30-3/h4-6,15H,7-14H2,1-3H3,(H,25,29)
• InChIKey: YUEYMMJFQRTWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.083222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6905518
• LogD (pH = 7.4): 3.0989425
• Log P: 3.107677
• Molar Refractivity: 124.9158 cm^3
• Polarizability: 42.378105 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.53
• LOG S: -5.08
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7