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

• ChemBase ID: 591299
• Molecular Formular: C28H27F2N5O
• Molecular Mass: 487.5436864
• Monoisotopic Mass: 487.21836695
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C28H27F2N5O/c29-24-10-6-11-25(30)22(24)18-34-15-13-26-23(19-34)27(28(36)32-17-21-9-4-5-14-31-21)33-35(26)16-12-20-7-2-1-3-8-20/h1-11,14H,12-13,15-19H2,(H,32,36)
• InChIKey: VCZAUGSPSLVXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.954987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.71023
• LogD (pH = 7.4): 4.1361814
• Log P: 4.1451416
• Molar Refractivity: 146.7512 cm^3
• Polarizability: 50.627506 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.05
• LOG S: -7.07
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8