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

• ChemBase ID: 658445
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c12c(nn(c1CCN(C2)Cc1ccccc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1ccccc1)CCC(C)C
• InChI: InChI=1S/C22H32N4O2/c1-17(2)9-13-26-20-10-12-25(15-18-7-5-4-6-8-18)16-19(20)21(24-26)22(27)23-11-14-28-3/h4-8,17H,9-16H2,1-3H3,(H,23,27)
• InChIKey: NKKCHGPGSSTIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-benzyl-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-benzyl-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): 1.0882537
• LogD (pH = 7.4): 2.5966897
• Log P: 2.8222733
• Molar Refractivity: 124.483 cm^3
• Polarizability: 42.994236 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: 3.25
• LOG S: -4.73
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7