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

• ChemBase ID: 500824
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: n1c([nH]nc1C1CCOCC1)c1cc2nc([nH]c2cc1)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)c1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C15H17N5O2/c21-8-13-16-11-2-1-10(7-12(11)17-13)15-18-14(19-20-15)9-3-5-22-6-4-9/h1-2,7,9,21H,3-6,8H2,(H,16,17)(H,18,19,20)
• InChIKey: VCOPPKGKGLYKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.061842
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1932328
• LogD (pH = 7.4): 1.1536673
• Log P: 1.2372025
• Molar Refractivity: 92.4496 cm^3
• Polarizability: 32.38701 Å^3
• Polar Surface Area: 99.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.32
• LOG S: -2.97
• Polar Surface Area: 99.71 Å^2
• Rotatable Bonds: 3