5-(3-acetylphenoxymethyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 502894
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)(CO)C
• InChI: InChI=1S/C17H21N3O5/c1-11(23)12-4-3-5-14(6-12)25-8-13-7-15(20-19-13)16(24)18-17(2,9-21)10-22/h3-7,21-22H,8-10H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: KQYNGTGFDQGYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-acetylphenoxymethyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-acetylphenoxymethyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-acetylphenoxy)methyl]-N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101675
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.25792056
• LogD (pH = 7.4): -0.2661496
• Log P: -0.2578133
• Molar Refractivity: 91.5976 cm^3
• Polarizability: 34.51037 Å^3
• Polar Surface Area: 124.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.49
• LOG S: -2.62
• Polar Surface Area: 124.54 Å^2
• Rotatable Bonds: 8