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

• ChemBase ID: 731059
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c12c(nn(c1CCN(C2)C)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(C)CC2)CCC(C)C
• InChI: InChI=1S/C16H28N4O2/c1-12(2)5-9-20-14-6-8-19(3)11-13(14)15(18-20)16(21)17-7-10-22-4/h12H,5-11H2,1-4H3,(H,17,21)
• InChIKey: BIXLLUTVTMJMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.083421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50808644
• LogD (pH = 7.4): 0.9212507
• Log P: 1.0978001
• Molar Refractivity: 99.8704 cm^3
• Polarizability: 33.41415 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -3.12
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5