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

• ChemBase ID: 718746
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cnccc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccnc1)CCC(C)C
• InChI: InChI=1S/C21H29N5O3/c1-15(2)6-11-26-18-7-10-25(21(28)16-5-4-8-22-13-16)14-17(18)19(24-26)20(27)23-9-12-29-3/h4-5,8,13,15H,6-7,9-12,14H2,1-3H3,(H,23,27)
• InChIKey: VOMOXTBTRFXWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.966836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9562767
• LogD (pH = 7.4): 0.96113396
• Log P: 0.9611964
• Molar Refractivity: 122.6552 cm^3
• Polarizability: 41.679203 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: 1.2
• LOG S: -4.68
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6