2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]acetamide

• ChemBase ID: 701348
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n1(nc(c(c1C)CC(=O)N([C@@H]1[C@@H](O)COC1)CC)C)c1ccccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-4-21(17-11-25-12-18(17)23)19(24)10-16-13(2)20-22(14(16)3)15-8-6-5-7-9-15/h5-9,17-18,23H,4,10-12H2,1-3H3/t17-,18-/m0/s1
• InChIKey: CQUCQBFYBFQYES-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]acetamide
• IUPAC Traditional name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]acetamide
• Synonyms: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2349914
• LogD (pH = 7.4): 1.2358817
• Log P: 1.2358932
• Molar Refractivity: 96.5399 cm^3
• Polarizability: 37.451107 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.56
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5