2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide

• ChemBase ID: 826907
• Molecular Formular: C14H19ClN4O2
• Molecular Mass: 310.77926
• Monoisotopic Mass: 310.11965355
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)Cn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C14H19ClN4O2/c1-5-11-6-12(21-17-11)7-18(4)13(20)8-19-10(3)14(15)9(2)16-19/h6H,5,7-8H2,1-4H3
• InChIKey: AIQLSDDIBOTPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide
• Synonyms: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-ethylisoxazol-5-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2949471
• LogD (pH = 7.4): 1.2953948
• Log P: 1.2954005
• Molar Refractivity: 92.3581 cm^3
• Polarizability: 30.399174 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -3.12
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5