3-(2-hydroxyphenyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 387295
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C18H20N4O3/c1-11(2)7-13-8-12(22-25-13)10-19-18(24)16-9-15(20-21-16)14-5-3-4-6-17(14)23/h3-6,8-9,11,23H,7,10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: FQQTXTYGXJGEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-[(5-isobutyl-3-isoxazolyl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813844
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.625201
• LogD (pH = 7.4): 2.609148
• Log P: 2.6254196
• Molar Refractivity: 94.6988 cm^3
• Polarizability: 36.240273 Å^3
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.12
• LOG S: -2.06
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 6