5-(3-acetylphenoxymethyl)-N-(2-hydroxyethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 827903
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C15H17N3O4/c1-10(20)11-3-2-4-13(7-11)22-9-12-8-14(18-17-12)15(21)16-5-6-19/h2-4,7-8,19H,5-6,9H2,1H3,(H,16,21)(H,17,18)
• InChIKey: ARTKFSMNPFYFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-acetylphenoxymethyl)-N-(2-hydroxyethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-acetylphenoxymethyl)-N-(2-hydroxyethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-acetylphenoxy)methyl]-N-(2-hydroxyethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.112018
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.09184016
• LogD (pH = 7.4): 0.08380293
• Log P: 0.09194498
• Molar Refractivity: 80.9969 cm^3
• Polarizability: 30.187605 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.78
• LOG S: -2.06
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 7