3-{1-[3-(cyclohexyloxy)-2-hydroxypropyl]-1H-1,2,3-triazol-4-yl}phenol

• ChemBase ID: 830504
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1nc(cn1CC(COC1CCCCC1)O)c1cc(O)ccc1
• Canonical SMILES: OC(Cn1nnc(c1)c1cccc(c1)O)COC1CCCCC1
• InChI: InChI=1S/C17H23N3O3/c21-14-6-4-5-13(9-14)17-11-20(19-18-17)10-15(22)12-23-16-7-2-1-3-8-16/h4-6,9,11,15-16,21-22H,1-3,7-8,10,12H2
• InChIKey: XAAXQNLDQUBRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(cyclohexyloxy)-2-hydroxypropyl]-1H-1,2,3-triazol-4-yl}phenol
• IUPAC Traditional name: 3-{1-[3-(cyclohexyloxy)-2-hydroxypropyl]-1,2,3-triazol-4-yl}phenol
• Synonyms: 3-{1-[3-(cyclohexyloxy)-2-hydroxypropyl]-1H-1,2,3-triazol-4-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.517951
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.871658
• LogD (pH = 7.4): 2.8684237
• Log P: 2.8717005
• Molar Refractivity: 98.0837 cm^3
• Polarizability: 34.891937 Å^3
• Polar Surface Area: 80.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.33
• LOG S: -2.92
• Polar Surface Area: 80.4 Å^2
• Rotatable Bonds: 6