(5-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase ID: 617571
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: c1(c2oc(cc2)CO)n(ccn1)CCCn1cncc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCCn1cncc1
• InChI: InChI=1S/C14H16N4O2/c19-10-12-2-3-13(20-12)14-16-5-9-18(14)7-1-6-17-8-4-15-11-17/h2-5,8-9,11,19H,1,6-7,10H2
• InChIKey: UIFCHHLWUHTWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{1-[3-(imidazol-1-yl)propyl]imidazol-2-yl}furan-2-yl)methanol
• Synonyms: (5-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.705891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33770624
• LogD (pH = 7.4): 0.21310179
• Log P: 0.28300676
• Molar Refractivity: 84.9013 cm^3
• Polarizability: 28.526003 Å^3
• Polar Surface Area: 69.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.79
• LOG S: -1.82
• Polar Surface Area: 69.01 Å^2
• Rotatable Bonds: 6