5-(3-acetylphenoxymethyl)-N-(3-hydroxy-2,2-dimethylpropyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 452468
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)(C)C
• InChI: InChI=1S/C18H23N3O4/c1-12(23)13-5-4-6-15(7-13)25-9-14-8-16(21-20-14)17(24)19-10-18(2,3)11-22/h4-8,22H,9-11H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: SUNNDTKJWFUXNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.113758
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1234754
• LogD (pH = 7.4): 1.11547
• Log P: 1.1235799
• Molar Refractivity: 94.6216 cm^3
• Polarizability: 35.68431 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.01
• LOG S: -3.02
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 8