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

• ChemBase ID: 682215
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c([nH]nc1CCc1ccccc1)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C16H21N3O/c20-14-9-7-13(8-10-14)16-17-15(18-19-16)11-6-12-4-2-1-3-5-12/h1-5,13-14,20H,6-11H2,(H,17,18,19)/t13-,14+
• InChIKey: CQEMLTPGSAWMFP-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.508912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2159095
• LogD (pH = 7.4): 3.216155
• Log P: 3.2164907
• Molar Refractivity: 80.1792 cm^3
• Polarizability: 30.233316 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.24
• LOG S: -3.09
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4