2-[2-(butan-2-yl)phenoxy]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase ID: 788113
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: n1[nH]c(c(c1C)CCNC(=O)COc1c(C(CC)C)cccc1)C
• Canonical SMILES: CCC(c1ccccc1OCC(=O)NCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H27N3O2/c1-5-13(2)16-8-6-7-9-18(16)24-12-19(23)20-11-10-17-14(3)21-22-15(17)4/h6-9,13H,5,10-12H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: YTKGNRFHAAHEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(butan-2-yl)phenoxy]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(sec-butyl)phenoxy]acetamide
• Synonyms: 2-(2-sec-butylphenoxy)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.914097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0447257
• LogD (pH = 7.4): 3.0480762
• Log P: 3.0481188
• Molar Refractivity: 96.9127 cm^3
• Polarizability: 36.791153 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.78
• LOG S: -3.98
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8