4-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide

• ChemBase ID: 345090
• Molecular Formular: C22H21N7O3
• Molecular Mass: 431.44724
• Monoisotopic Mass: 431.17058757
• SMILES: n1(ncc(c1)NC(=O)COC)c1ccc(C(=O)NCc2c(n3ncnc3)cccc2)cc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C22H21N7O3/c1-32-13-21(30)27-18-11-25-28(12-18)19-8-6-16(7-9-19)22(31)24-10-17-4-2-3-5-20(17)29-15-23-14-26-29/h2-9,11-12,14-15H,10,13H2,1H3,(H,24,31)(H,27,30)
• InChIKey: KSPGDXPJFXUUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• IUPAC Traditional name: 4-[4-(2-methoxyacetamido)pyrazol-1-yl]-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• Synonyms: 4-{4-[(methoxyacetyl)amino]-1H-pyrazol-1-yl}-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.090927
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3206342
• LogD (pH = 7.4): 1.3206561
• Log P: 1.3207415
• Molar Refractivity: 121.8596 cm^3
• Polarizability: 45.288208 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.77
• LOG S: -5.28
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 7