N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase ID: 314877
• Molecular Formular: C16H15ClN4O2
• Molecular Mass: 330.7689
• Monoisotopic Mass: 330.08835342
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)Cc1onc(c1)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccc(c1)Cl)Cc1onc(c1)C
• InChI: InChI=1S/C16H15ClN4O2/c1-11-7-14(23-20-11)9-16(22)19-15-5-6-18-21(15)10-12-3-2-4-13(17)8-12/h2-8H,9-10H2,1H3,(H,19,22)
• InChIKey: SWEKYMBUHNQVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC Traditional name: N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• Synonyms: N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]-2-(3-methylisoxazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.350603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.306805
• LogD (pH = 7.4): 2.3068802
• Log P: 2.3068817
• Molar Refractivity: 99.128 cm^3
• Polarizability: 32.629726 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.28
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5