4-chloro-3-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 489209
• Molecular Formular: C15H13ClN4O2
• Molecular Mass: 316.74232
• Monoisotopic Mass: 316.07270336
• SMILES: c1(c(c(n[nH]1)C)Cl)C(=O)NCc1noc(c1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1Cl)C)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C15H13ClN4O2/c1-9-13(16)14(19-18-9)15(21)17-8-11-7-12(22-20-11)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,21)(H,18,19)
• InChIKey: ACYLVOROOHYHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-5-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 4-chloro-3-methyl-N-[(5-phenylisoxazol-3-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.365186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7442687
• LogD (pH = 7.4): 1.701351
• Log P: 1.744879
• Molar Refractivity: 83.5404 cm^3
• Polarizability: 32.04413 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -2.6
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4