2-[4-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1H-imidazol-2-yl)phenoxy]ethan-1-ol

• ChemBase ID: 561486
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1(c(ncc1)c1ccc(cc1)OCCO)Cc1n(ccn1)C(C)C
• Canonical SMILES: OCCOc1ccc(cc1)c1nccn1Cc1nccn1C(C)C
• InChI: InChI=1S/C18H22N4O2/c1-14(2)22-10-8-19-17(22)13-21-9-7-20-18(21)15-3-5-16(6-4-15)24-12-11-23/h3-10,14,23H,11-13H2,1-2H3
• InChIKey: WFQVUUGHMFYNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1H-imidazol-2-yl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-(4-{1-[(1-isopropylimidazol-2-yl)methyl]imidazol-2-yl}phenoxy)ethanol
• Synonyms: 2-(4-{1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-1H-imidazol-2-yl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5302295
• LogD (pH = 7.4): 1.84621
• Log P: 1.9316775
• Molar Refractivity: 102.7251 cm^3
• Polarizability: 35.99384 Å^3
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.74
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 7