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

• ChemBase ID: 762902
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)CO
• InChI: InChI=1S/C16H19N3O5/c1-10(22)11-3-2-4-14(5-11)24-9-12-6-15(19-18-12)16(23)17-13(7-20)8-21/h2-6,13,20-21H,7-9H2,1H3,(H,17,23)(H,18,19)
• InChIKey: RATVZCVZINYOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.105282
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.5384964
• LogD (pH = 7.4): -0.54665804
• Log P: -0.53839
• Molar Refractivity: 86.9594 cm^3
• Polarizability: 32.68214 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: -0.84
• LOG S: -2.22
• Polar Surface Area: 124.54 Å^2
• Rotatable Bonds: 8