4-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-[3-(pyridin-3-yloxy)propyl]benzamide

• ChemBase ID: 553038
• Molecular Formular: C21H23N5O4
• Molecular Mass: 409.43842
• Monoisotopic Mass: 409.17500424
• SMILES: n1(ncc(c1)NC(=O)COC)c1ccc(C(=O)NCCCOc2cnccc2)cc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C21H23N5O4/c1-29-15-20(27)25-17-12-24-26(14-17)18-7-5-16(6-8-18)21(28)23-10-3-11-30-19-4-2-9-22-13-19/h2,4-9,12-14H,3,10-11,15H2,1H3,(H,23,28)(H,25,27)
• InChIKey: JMYMFLSRZWNADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-[3-(pyridin-3-yloxy)propyl]benzamide
• IUPAC Traditional name: 4-[4-(2-methoxyacetamido)pyrazol-1-yl]-N-[3-(pyridin-3-yloxy)propyl]benzamide
• Synonyms: 4-{4-[(methoxyacetyl)amino]-1H-pyrazol-1-yl}-N-[3-(3-pyridinyloxy)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.09093
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.61343837
• LogD (pH = 7.4): 0.68224984
• Log P: 0.68330646
• Molar Refractivity: 112.9719 cm^3
• Polarizability: 42.57379 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.63
• LOG S: -4.97
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 9