5-(3-acetylphenoxymethyl)-N-(2,2-dimethyloxan-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 484830
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H25N3O4/c1-13(24)14-5-4-6-17(9-14)26-12-16-10-18(23-22-16)19(25)21-15-7-8-27-20(2,3)11-15/h4-6,9-10,15H,7-8,11-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: RTESBMWQWKTEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-acetylphenoxymethyl)-N-(2,2-dimethyloxan-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-acetylphenoxymethyl)-N-(2,2-dimethyloxan-4-yl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-acetylphenoxy)methyl]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.109914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4402795
• LogD (pH = 7.4): 1.4322035
• Log P: 1.4403847
• Molar Refractivity: 102.2371 cm^3
• Polarizability: 38.70534 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -5.32
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 6