N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 516336
• Molecular Formular: C23H26N4O5S
• Molecular Mass: 470.54134
• Monoisotopic Mass: 470.16239095
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)Cn1ncc(c1)NC(=O)CSc1ccccc1)O
• InChI: InChI=1S/C23H26N4O5S/c1-31-19-6-5-7-20(10-19)32-15-18(28)12-24-22(29)14-27-13-17(11-25-27)26-23(30)16-33-21-8-3-2-4-9-21/h2-11,13,18,28H,12,14-16H2,1H3,(H,24,29)(H,26,30)
• InChIKey: PQBIAFKCQUVGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-{4-[2-(phenylsulfanyl)acetamido]pyrazol-1-yl}acetamide
• Synonyms: N-[1-(2-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.536133
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.381017
• LogD (pH = 7.4): 1.3810041
• Log P: 1.3810345
• Molar Refractivity: 138.0112 cm^3
• Polarizability: 48.51858 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.36
• LOG S: -4.78
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 11