3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea

• ChemBase ID: 325795
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)N(Cc1noc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-5-24-14(3)18(13(2)21-24)20-19(25)23(4)12-16-11-17(26-22-16)15-9-7-6-8-10-15/h6-11H,5,12H2,1-4H3,(H,20,25)
• InChIKey: FQVGJEXIZZHIEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
• IUPAC Traditional name: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
• Synonyms: N'-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.299225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1773903
• LogD (pH = 7.4): 2.1780186
• Log P: 2.1780791
• Molar Refractivity: 113.3304 cm^3
• Polarizability: 38.6482 Å^3
• Polar Surface Area: 76.19 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.77
• Polar Surface Area: 76.19 Å^2