3-(4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 579467
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C17H18N4O3/c1-11(14-8-9-24-20-14)21(2)17(22)16-10-15(18-19-16)12-4-6-13(23-3)7-5-12/h4-11H,1-3H3,(H,18,19)
• InChIKey: UZTOJOGLKAYMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(3-isoxazolyl)ethyl]-3-(4-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.424614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1100106
• LogD (pH = 7.4): 2.1060982
• Log P: 2.1100824
• Molar Refractivity: 89.7484 cm^3
• Polarizability: 34.541954 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.04
• LOG S: -2.92
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5