1-benzyl-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 511091
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)cn(nc1)Cc1ccccc1
• Canonical SMILES: CN(C(=O)c1cnn(c1)Cc1ccccc1)C(c1nocc1)C
• InChI: InChI=1S/C17H18N4O2/c1-13(16-8-9-23-19-16)20(2)17(22)15-10-18-21(12-15)11-14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3
• InChIKey: ZSCHAUBZZKELAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-(1-isoxazol-3-ylethyl)-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1628144
• LogD (pH = 7.4): 2.1628258
• Log P: 2.162826
• Molar Refractivity: 98.4721 cm^3
• Polarizability: 32.44063 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: 1.48
• LOG S: -2.73
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5