2-{5-cyclobutyl-3-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 562328
• Molecular Formular: C15H17Cl2N3O
• Molecular Mass: 326.22098
• Monoisotopic Mass: 325.07486754
• SMILES: n1c(n(nc1Cc1c(Cl)cccc1Cl)CCO)C1CCC1
• Canonical SMILES: OCCn1nc(nc1C1CCC1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H17Cl2N3O/c16-12-5-2-6-13(17)11(12)9-14-18-15(10-3-1-4-10)20(19-14)7-8-21/h2,5-6,10,21H,1,3-4,7-9H2
• InChIKey: NTNNAKHTKOOHNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-cyclobutyl-3-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-cyclobutyl-3-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-[5-cyclobutyl-3-(2,6-dichlorobenzyl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7708645
• LogD (pH = 7.4): 3.7711408
• Log P: 3.7711442
• Molar Refractivity: 95.8246 cm^3
• Polarizability: 32.183422 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.08
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5