2-(4-chloro-2-methylphenoxy)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide

• ChemBase ID: 514866
• Molecular Formular: C16H20ClN3O2
• Molecular Mass: 321.8019
• Monoisotopic Mass: 321.12440458
• SMILES: n1[nH]c(cc1C)CC(NC(=O)COc1c(cc(cc1)Cl)C)C
• Canonical SMILES: O=C(NC(Cc1[nH]nc(c1)C)C)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C16H20ClN3O2/c1-10-6-13(17)4-5-15(10)22-9-16(21)18-11(2)7-14-8-12(3)19-20-14/h4-6,8,11H,7,9H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: OQKCFNNTZJSURR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-methylphenoxy)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-(4-chloro-2-methylphenoxy)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]acetamide
• Synonyms: 2-(4-chloro-2-methylphenoxy)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.116696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3829954
• LogD (pH = 7.4): 2.3843038
• Log P: 2.3843205
• Molar Refractivity: 87.2239 cm^3
• Polarizability: 33.229534 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -4.32