(5-{1-[3-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase ID: 523874
• Molecular Formular: C16H13N5O2
• Molecular Mass: 307.30672
• Monoisotopic Mass: 307.10692468
• SMILES: c1(n(c2cc(n3ncnc3)ccc2)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1c1cccc(c1)n1cncn1
• InChI: InChI=1S/C16H13N5O2/c22-9-14-4-5-15(23-14)16-18-6-7-20(16)12-2-1-3-13(8-12)21-11-17-10-19-21/h1-8,10-11,22H,9H2
• InChIKey: LKTDVDHOXWOMGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1-[3-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{1-[3-(1,2,4-triazol-1-yl)phenyl]imidazol-2-yl}furan-2-yl)methanol
• Synonyms: (5-{1-[3-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-2-yl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.701244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3288453
• LogD (pH = 7.4): 1.3727815
• Log P: 1.3733774
• Molar Refractivity: 105.7281 cm^3
• Polarizability: 33.20472 Å^3
• Polar Surface Area: 81.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.42
• Polar Surface Area: 81.9 Å^2
• Rotatable Bonds: 4