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

• ChemBase ID: 486086
• Molecular Formular: C19H28N6O3
• Molecular Mass: 388.46402
• Monoisotopic Mass: 388.22228879
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]nc1)C2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1c[nH]nc1)CCC(C)C
• InChI: InChI=1S/C19H28N6O3/c1-13(2)4-8-25-16-5-7-24(19(27)14-10-21-22-11-14)12-15(16)17(23-25)18(26)20-6-9-28-3/h10-11,13H,4-9,12H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: DAOREMJZCQTYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.963019
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.48301843
• LogD (pH = 7.4): 0.4818752
• Log P: 0.48305285
• Molar Refractivity: 118.4995 cm^3
• Polarizability: 39.430157 Å^3
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.03
• LOG S: -4.81
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 6