2-{[5-(3-acetylphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N,2-dimethylpropanamide

• ChemBase ID: 739375
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NC(C(=O)NC)(C)C
• Canonical SMILES: CNC(=O)C(NC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)(C)C
• InChI: InChI=1S/C18H22N4O4/c1-11(23)12-6-5-7-14(8-12)26-10-13-9-15(22-21-13)16(24)20-18(2,3)17(25)19-4/h5-9H,10H2,1-4H3,(H,19,25)(H,20,24)(H,21,22)
• InChIKey: GCBVLRFJFAIXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(3-acetylphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N,2-dimethylpropanamide
• IUPAC Traditional name: 2-{[5-(3-acetylphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N,2-dimethylpropanamide
• Synonyms: 5-[(3-acetylphenoxy)methyl]-N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.096929
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.67818546
• LogD (pH = 7.4): 0.66986686
• Log P: 0.6782939
• Molar Refractivity: 96.7153 cm^3
• Polarizability: 36.294865 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.41
• LOG S: -2.77
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 7