3-(1H-imidazol-2-yl)-1-[(4-methylphenyl)methyl]urea

• ChemBase ID: 519106
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(NC(=O)NCc2ccc(cc2)C)ncc[nH]1
• Canonical SMILES: O=C(Nc1ncc[nH]1)NCc1ccc(cc1)C
• InChI: InChI=1S/C12H14N4O/c1-9-2-4-10(5-3-9)8-15-12(17)16-11-13-6-7-14-11/h2-7H,8H2,1H3,(H3,13,14,15,16,17)
• InChIKey: MBJQBUNGPQACQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-[(4-methylphenyl)methyl]urea
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-[(4-methylphenyl)methyl]urea
• Synonyms: N-1H-imidazol-2-yl-N'-(4-methylbenzyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869298
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.8998667
• LogD (pH = 7.4): 1.9032851
• Log P: 1.9047612
• Molar Refractivity: 66.5763 cm^3
• Polarizability: 24.52233 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.17
• LOG S: -2.73
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3