N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 766927
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1cc(no1)c1c(Cl)cccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1onc(c1)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-3-8-23-12(2)15(11-21-23)18(24)20-10-13-9-17(22-25-13)14-6-4-5-7-16(14)19/h4-7,9,11H,3,8,10H2,1-2H3,(H,20,24)
• InChIKey: ASHSFWDDHUXCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-5-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-{[3-(2-chlorophenyl)-5-isoxazolyl]methyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.429672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2004094
• LogD (pH = 7.4): 3.200453
• Log P: 3.200454
• Molar Refractivity: 108.8599 cm^3
• Polarizability: 37.438408 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.19
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6