N-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1,2-oxazole-5-carboxamide

• ChemBase ID: 470230
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: n1(ncc(c1)C(NC(=O)c1oncc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(NC(=O)c1ccno1)C
• InChI: InChI=1S/C16H16N4O3/c1-11(19-16(21)15-7-8-18-23-15)12-9-17-20(10-12)13-5-3-4-6-14(13)22-2/h3-11H,1-2H3,(H,19,21)
• InChIKey: AJZJMHKKHULQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl}-1,2-oxazole-5-carboxamide
• Synonyms: N-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.456627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4012753
• LogD (pH = 7.4): 1.4012699
• Log P: 1.4013041
• Molar Refractivity: 85.2089 cm^3
• Polarizability: 32.048775 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -4.16
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 4