(1s,4s)-4-[1-(2H-1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol

• ChemBase ID: 457076
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n1(c(nc(n1)CCc1ccccc1)[C@H]1CC[C@H](CC1)O)c1cc2c(OCO2)cc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)c1nc(nn1c1ccc2c(c1)OCO2)CCc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-19-10-7-17(8-11-19)23-24-22(13-6-16-4-2-1-3-5-16)25-26(23)18-9-12-20-21(14-18)29-15-28-20/h1-5,9,12,14,17,19,27H,6-8,10-11,13,15H2/t17-,19+
• InChIKey: ILVPWNNRVAXMEP-IZAXUBKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[1-(2H-1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol
• IUPAC Traditional name: (1s,4s)-4-[2-(2H-1,3-benzodioxol-5-yl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
• Synonyms: cis-4-[1-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.259762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.590584
• LogD (pH = 7.4): 4.59075
• Log P: 4.590752
• Molar Refractivity: 110.6204 cm^3
• Polarizability: 42.964256 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.24
• LOG S: -5.67
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 5