N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 829194
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: C1(C(=O)Nc2n(ncc2)Cc2cc(Cl)ccc2)(ON=C(C1)C)C
• Canonical SMILES: Clc1cccc(c1)Cn1nccc1NC(=O)C1(C)ON=C(C1)C
• InChI: InChI=1S/C16H17ClN4O2/c1-11-9-16(2,23-20-11)15(22)19-14-6-7-18-21(14)10-12-4-3-5-13(17)8-12/h3-8H,9-10H2,1-2H3,(H,19,22)
• InChIKey: NZHOQLAKQMVXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-3,5-dimethyl-4H-1,2-oxazole-5-carboxamide
• Synonyms: N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]-3,5-dimethyl-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6734295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8311644
• LogD (pH = 7.4): 2.834691
• Log P: 2.8347383
• Molar Refractivity: 99.0337 cm^3
• Polarizability: 33.33818 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.45
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 4