3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase ID: 669790
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1n(C)ncc1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)9-16-10-15(23-26-16)11-20-19(25)22-18-17(12-21-24(18)3)14-7-5-4-6-8-14/h4-8,10,12-13H,9,11H2,1-3H3,(H2,20,22,25)
• InChIKey: AOHCZDOMUUYYLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC Traditional name: 3-(2-methyl-4-phenylpyrazol-3-yl)-1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• Synonyms: N-[(5-isobutylisoxazol-3-yl)methyl]-N'-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.152959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8895931
• LogD (pH = 7.4): 2.8896239
• Log P: 2.889625
• Molar Refractivity: 112.143 cm^3
• Polarizability: 38.724556 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -4.51
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6