1-(4-tert-butylphenyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]urea

• ChemBase ID: 594520
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(nc[nH]c1C)CNC(=O)Nc1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)(C)C)NCc1nc[nH]c1C
• InChI: InChI=1S/C16H22N4O/c1-11-14(19-10-18-11)9-17-15(21)20-13-7-5-12(6-8-13)16(2,3)4/h5-8,10H,9H2,1-4H3,(H,18,19)(H2,17,20,21)
• InChIKey: QFTZIJKAKCFYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]urea
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]urea
• Synonyms: N-(4-tert-butylphenyl)-N'-[(5-methyl-1H-imidazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.201396
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.6474241
• LogD (pH = 7.4): 2.4427896
• Log P: 2.5331793
• Molar Refractivity: 85.3552 cm^3
• Polarizability: 31.79778 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.65
• LOG S: -3.55
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4