3-(2-hydroxyphenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 637227
• Molecular Formular: C15H15N5O4
• Molecular Mass: 329.3107
• Monoisotopic Mass: 329.11240399
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCOc1nonc1C
• InChI: InChI=1S/C15H15N5O4/c1-9-15(20-24-19-9)23-7-6-16-14(22)12-8-11(17-18-12)10-4-2-3-5-13(10)21/h2-5,8,21H,6-7H2,1H3,(H,16,22)(H,17,18)
• InChIKey: YUYNZTCESOSWHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8157625
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9597635
• LogD (pH = 7.4): 0.9437788
• Log P: 0.95998025
• Molar Refractivity: 86.1709 cm^3
• Polarizability: 32.43349 Å^3
• Polar Surface Area: 126.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.32
• LOG S: -2.06
• Polar Surface Area: 126.16 Å^2
• Rotatable Bonds: 6