5-(2-methoxyphenoxymethyl)-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 652771
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCc1oncc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCc1ccno1
• InChI: InChI=1S/C16H16N4O4/c1-22-14-4-2-3-5-15(14)23-10-11-8-13(20-19-11)16(21)17-9-12-6-7-18-24-12/h2-8H,9-10H2,1H3,(H,17,21)(H,19,20)
• InChIKey: NYQLAIRETMRWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenoxymethyl)-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-methoxyphenoxymethyl)-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(isoxazol-5-ylmethyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.106399
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0756414
• LogD (pH = 7.4): 1.0675008
• Log P: 1.0757478
• Molar Refractivity: 86.6971 cm^3
• Polarizability: 32.10734 Å^3
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.23
• LOG S: -2.71
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 7