2-{5-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 772235
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: n1c(n[nH]c1c1cc2ncn(c2cc1)CCO)C1COCC1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C15H17N5O2/c21-5-4-20-9-16-12-7-10(1-2-13(12)20)14-17-15(19-18-14)11-3-6-22-8-11/h1-2,7,9,11,21H,3-6,8H2,(H,17,18,19)
• InChIKey: OOAWHBXKELGWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-{5-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-1H-benzimidazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5338993
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.860172
• LogD (pH = 7.4): 0.83607036
• Log P: 1.0711275
• Molar Refractivity: 92.7407 cm^3
• Polarizability: 32.308994 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.29
• LOG S: -2.94
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4