3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-1-[(3-propyl-1,2-oxazol-5-yl)methyl]urea

• ChemBase ID: 417393
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1ccnn1C(c1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-3-7-16-12-17(26-23-16)13-20-19(25)22-18-10-11-21-24(18)14(2)15-8-5-4-6-9-15/h4-6,8-12,14H,3,7,13H2,1-2H3,(H2,20,22,25)
• InChIKey: WYWVQTVPHYMQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-1-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• IUPAC Traditional name: 3-[2-(1-phenylethyl)pyrazol-3-yl]-1-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• Synonyms: N-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-N'-[(3-propylisoxazol-5-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.254428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0447202
• LogD (pH = 7.4): 3.0447788
• Log P: 3.0447803
• Molar Refractivity: 111.434 cm^3
• Polarizability: 37.379047 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -4.21
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 7