(5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase ID: 835604
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: c1(c2oc(cc2)CO)n(ccn1)CCn1nccc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCn1cccn1
• InChI: InChI=1S/C13H14N4O2/c18-10-11-2-3-12(19-11)13-14-5-7-16(13)8-9-17-6-1-4-15-17/h1-7,18H,8-10H2
• InChIKey: FNDUHNVAFGPFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.705756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45969483
• LogD (pH = 7.4): 0.5444812
• Log P: 0.545701
• Molar Refractivity: 91.0878 cm^3
• Polarizability: 26.6837 Å^3
• Polar Surface Area: 69.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.63
• LOG S: -1.86
• Polar Surface Area: 69.01 Å^2
• Rotatable Bonds: 5