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

• ChemBase ID: 494457
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)C1(ON=C(C1)C)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)C1(C)ON=C(C1)C)C)CC
• InChI: InChI=1S/C15H24N4O2/c1-6-12(7-2)19-13(8-10(3)17-19)16-14(20)15(5)9-11(4)18-21-15/h8,12H,6-7,9H2,1-5H3,(H,16,20)
• InChIKey: BEAIOJUOCODVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-4H-1,2-oxazole-5-carboxamide
• Synonyms: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-3,5-dimethyl-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4454303
• LogD (pH = 7.4): 2.4558814
• Log P: 2.4560184
• Molar Refractivity: 92.4232 cm^3
• Polarizability: 30.98361 Å^3
• Polar Surface Area: 68.51 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: 2.99
• LOG S: -3.89
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 5