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

• ChemBase ID: 531859
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c12c(nn(c1CCN(C2)Cc1ccncc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1ccncc1)CCC(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)6-12-26-19-7-11-25(14-17-4-8-22-9-5-17)15-18(19)20(24-26)21(27)23-10-13-28-3/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,23,27)
• InChIKey: IFUXKKSYOKEEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.083222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35384178
• LogD (pH = 7.4): 1.5212064
• Log P: 1.6046008
• Molar Refractivity: 122.3261 cm^3
• Polarizability: 42.09913 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -4.02
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7