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

• ChemBase ID: 838563
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C19H22N4O3/c1-13(2)18-9-17(21-26-18)19(24)22(3)11-14-10-20-23(12-14)15-6-5-7-16(8-15)25-4/h5-10,12-13H,11H2,1-4H3
• InChIKey: RAXLFUYMNZSIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-isopropyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7612796
• LogD (pH = 7.4): 2.7613106
• Log P: 2.7613108
• Molar Refractivity: 99.5826 cm^3
• Polarizability: 37.478848 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.79
• LOG S: -4.17
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6