N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 790682
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1(C(=O)N(C(c2c([nH]nc2C)C)C)C)noc(c1)C(C)C
• Canonical SMILES: CC(c1onc(c1)C(=O)N(C(c1c(C)n[nH]c1C)C)C)C
• InChI: InChI=1S/C15H22N4O2/c1-8(2)13-7-12(18-21-13)15(20)19(6)11(5)14-9(3)16-17-10(14)4/h7-8,11H,1-6H3,(H,16,17)
• InChIKey: OMYKJGMCCMTHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-isopropyl-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-isopropyl-N-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8821446
• LogD (pH = 7.4): 1.8848199
• Log P: 1.8848541
• Molar Refractivity: 82.6051 cm^3
• Polarizability: 30.081816 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -1.98
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4