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

• ChemBase ID: 420242
• Molecular Formular: C29H31N5O
• Molecular Mass: 465.58934
• Monoisotopic Mass: 465.25286064
• SMILES: c12c(nn(c1CCN(C2)Cc1c(C)cccc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccc1C)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C29H31N5O/c1-22-9-5-6-12-24(22)20-33-17-15-27-26(21-33)28(29(35)31-19-25-13-7-8-16-30-25)32-34(27)18-14-23-10-3-2-4-11-23/h2-13,16H,14-15,17-21H2,1H3,(H,31,35)
• InChIKey: UGQWCPVASBOZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methylphenyl)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-methylphenyl)methyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(2-methylbenzyl)-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): 2.3799086
• LogD (pH = 7.4): 4.0281506
• Log P: 4.373159
• Molar Refractivity: 151.3596 cm^3
• Polarizability: 53.085617 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: 4.22
• LOG S: -6.95
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8