2-methyl-4-[4-(4-phenyl-1H-imidazol-5-yl)phenyl]but-3-yn-2-ol

• ChemBase ID: 746513
• Molecular Formular: C20H18N2O
• Molecular Mass: 302.36972
• Monoisotopic Mass: 302.14191321
• SMILES: c1(c([nH]cn1)c1ccc(C#CC(O)(C)C)cc1)c1ccccc1
• Canonical SMILES: CC(C#Cc1ccc(cc1)c1[nH]cnc1c1ccccc1)(O)C
• InChI: InChI=1S/C20H18N2O/c1-20(2,23)13-12-15-8-10-17(11-9-15)19-18(21-14-22-19)16-6-4-3-5-7-16/h3-11,14,23H,1-2H3,(H,21,22)
• InChIKey: VEIWBCXJKZUNQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[4-(4-phenyl-1H-imidazol-5-yl)phenyl]but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-[4-(5-phenyl-3H-imidazol-4-yl)phenyl]but-3-yn-2-ol
• Synonyms: 2-methyl-4-[4-(4-phenyl-1H-imidazol-5-yl)phenyl]but-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5342135
• LogD (pH = 7.4): 3.8519816
• Log P: 3.8587239
• Molar Refractivity: 90.2955 cm^3
• Polarizability: 37.91013 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.737757

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 5.58
• LOG S: -6.17
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4