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

• ChemBase ID: 339243
• Molecular Formular: C18H20FN5O2
• Molecular Mass: 357.3821032
• Monoisotopic Mass: 357.16010313
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc(no1)c1c(F)cccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1onc(n1)c1ccccc1F)C)C
• InChI: InChI=1S/C18H20FN5O2/c1-11(2)8-12-9-15(24(3)22-12)18(25)20-10-16-21-17(23-26-16)13-6-4-5-7-14(13)19/h4-7,9,11H,8,10H2,1-3H3,(H,20,25)
• InChIKey: AKKQFYFOXMCDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.970145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9975684
• LogD (pH = 7.4): 2.997654
• Log P: 2.9976552
• Molar Refractivity: 117.3652 cm^3
• Polarizability: 35.571774 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.31
• LOG S: -3.78
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6