(1R,2R)-2-{ethyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}cyclohexan-1-ol

• ChemBase ID: 433128
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n1n(cc(n1)CN([C@H]1[C@H](O)CCCC1)CC)c1ccccc1
• Canonical SMILES: CCN([C@@H]1CCCC[C@H]1O)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H24N4O/c1-2-20(16-10-6-7-11-17(16)22)12-14-13-21(19-18-14)15-8-4-3-5-9-15/h3-5,8-9,13,16-17,22H,2,6-7,10-12H2,1H3/t16-,17-/m1/s1
• InChIKey: MUCKBMIPPMBGGK-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-{ethyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-{ethyl[(1-phenyl-1,2,3-triazol-4-yl)methyl]amino}cyclohexan-1-ol
• Synonyms: (1R*,2R*)-2-{ethyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.595969
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53339845
• LogD (pH = 7.4): 2.2573025
• Log P: 2.782232
• Molar Refractivity: 87.9215 cm^3
• Polarizability: 34.52118 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -2.64
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5