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

• ChemBase ID: 680463
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: c12c(nn(c1CCN(C(=O)C(c1ccccc1)OC)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)NCc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H31N5O3/c1-18(2)16-31-22-11-13-30(26(33)24(34-3)20-9-5-4-6-10-20)17-21(22)23(29-31)25(32)28-15-19-8-7-12-27-14-19/h4-10,12,14,18,24H,11,13,15-17H2,1-3H3,(H,28,32)
• InChIKey: YHKXNLZOEVGEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2016354
• LogD (pH = 7.4): 2.27315
• Log P: 2.2741635
• Molar Refractivity: 141.6871 cm^3
• Polarizability: 49.609325 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.25
• LOG S: -5.14
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6