N-[1-({[2-hydroxy-3-(3-methoxyphenoxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide

• ChemBase ID: 663930
• Molecular Formular: C23H26N4O6
• Molecular Mass: 454.47574
• Monoisotopic Mass: 454.18523457
• SMILES: n1(ncc(c1)NC(=O)COc1ccccc1)CC(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)Cn1ncc(c1)NC(=O)COc1ccccc1)O
• InChI: InChI=1S/C23H26N4O6/c1-31-20-8-5-9-21(10-20)32-15-18(28)12-24-22(29)14-27-13-17(11-25-27)26-23(30)16-33-19-6-3-2-4-7-19/h2-11,13,18,28H,12,14-16H2,1H3,(H,24,29)(H,26,30)
• InChIKey: IAUYNVDVJIMFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[2-hydroxy-3-(3-methoxyphenoxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[1-({[2-hydroxy-3-(3-methoxyphenoxy)propyl]carbamoyl}methyl)pyrazol-4-yl]-2-phenoxyacetamide
• Synonyms: N-[1-(2-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.102257
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.9064619
• LogD (pH = 7.4): 0.90639776
• Log P: 0.90647995
• Molar Refractivity: 131.5679 cm^3
• Polarizability: 46.17375 Å^3
• Polar Surface Area: 123.94 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 1.8
• LOG S: -4.18
• Polar Surface Area: 123.94 Å^2
• Rotatable Bonds: 11