N-[(2-chlorophenyl)methyl]-4-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]benzamide

• ChemBase ID: 496521
• Molecular Formular: C20H19ClN4O3
• Molecular Mass: 398.84286
• Monoisotopic Mass: 398.11456817
• SMILES: n1(ncc(c1)NC(=O)COC)c1ccc(C(=O)NCc2c(Cl)cccc2)cc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C20H19ClN4O3/c1-28-13-19(26)24-16-11-23-25(12-16)17-8-6-14(7-9-17)20(27)22-10-15-4-2-3-5-18(15)21/h2-9,11-12H,10,13H2,1H3,(H,22,27)(H,24,26)
• InChIKey: VWOJRRRSRQYHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.090925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5254774
• LogD (pH = 7.4): 2.525403
• Log P: 2.5254872
• Molar Refractivity: 109.1286 cm^3
• Polarizability: 40.97286 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.93
• LOG S: -5.67
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6