1-[4-(butan-2-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea

• ChemBase ID: 453325
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n1c([nH]cc1)CCCNC(=O)Nc1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)NC(=O)NCCCc1ncc[nH]1)C
• InChI: InChI=1S/C17H24N4O/c1-3-13(2)14-6-8-15(9-7-14)21-17(22)20-10-4-5-16-18-11-12-19-16/h6-9,11-13H,3-5,10H2,1-2H3,(H,18,19)(H2,20,21,22)
• InChIKey: WKRCFGFTPZKTKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(butan-2-yl)phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea
• IUPAC Traditional name: 3-[3-(1H-imidazol-2-yl)propyl]-1-[4-(sec-butyl)phenyl]urea
• Synonyms: N-(4-sec-butylphenyl)-N'-[3-(1H-imidazol-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.926859
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.1935873
• LogD (pH = 7.4): 2.942226
• Log P: 2.995508
• Molar Refractivity: 89.635 cm^3
• Polarizability: 33.720173 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.92
• LOG S: -3.88
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7