2-(4-acetylphenoxy)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 512465
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)COc1ccc(cc1)C(=O)C)C)CC
• InChI: InChI=1S/C19H25N3O3/c1-5-16(6-2)22-18(11-13(3)21-22)20-19(24)12-25-17-9-7-15(8-10-17)14(4)23/h7-11,16H,5-6,12H2,1-4H3,(H,20,24)
• InChIKey: ASLGZUCNLITWER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-(4-acetylphenoxy)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• Synonyms: 2-(4-acetylphenoxy)-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7518833
• LogD (pH = 7.4): 2.7524452
• Log P: 2.7524562
• Molar Refractivity: 108.2495 cm^3
• Polarizability: 36.917747 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -4.36
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 8