[1-(1H-1,3-benzodiazol-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanol

• ChemBase ID: 494509
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: n1(c2nc3c([nH]2)cccc3)nc(nc1CO)C1CCOCC1
• Canonical SMILES: OCc1nc(nn1c1nc2c([nH]1)cccc2)C1CCOCC1
• InChI: InChI=1S/C15H17N5O2/c21-9-13-18-14(10-5-7-22-8-6-10)19-20(13)15-16-11-3-1-2-4-12(11)17-15/h1-4,10,21H,5-9H2,(H,16,17)
• InChIKey: FIBVSBBMCSAISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1H-1,3-benzodiazol-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanol
• IUPAC Traditional name: [2-(1H-1,3-benzodiazol-2-yl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methanol
• Synonyms: [1-(1H-benzimidazol-2-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.024907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.522262
• LogD (pH = 7.4): 1.5603303
• Log P: 1.5608407
• Molar Refractivity: 81.4956 cm^3
• Polarizability: 31.717037 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.19
• LOG S: -2.4
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 3