4-{4-[1-(2-hydroxypropyl)-1H-imidazol-2-yl]phenyl}but-3-yn-1-ol

• ChemBase ID: 865390
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: n1(c(ncc1)c1ccc(C#CCCO)cc1)CC(O)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1nccn1CC(O)C
• InChI: InChI=1S/C16H18N2O2/c1-13(20)12-18-10-9-17-16(18)15-7-5-14(6-8-15)4-2-3-11-19/h5-10,13,19-20H,3,11-12H2,1H3
• InChIKey: PYOHGUZMSJMIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.0385475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2205327
• LogD (pH = 7.4): 1.8026586
• Log P: 1.8248506
• Molar Refractivity: 86.925 cm^3
• Polarizability: 30.346708 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.62
• LOG S: -2.56