1-{[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]methyl}cyclohexan-1-ol

• ChemBase ID: 706954
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: c1(c2n(CC3(O)CCCCC3)ccn2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1CC1(O)CCCCC1
• InChI: InChI=1S/C14H21N5O/c1-2-19-13(16-11-17-19)12-15-8-9-18(12)10-14(20)6-4-3-5-7-14/h8-9,11,20H,2-7,10H2,1H3
• InChIKey: IMEGNOAMFHUJSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]methyl}cyclohexan-1-ol
• IUPAC Traditional name: 1-{[2-(2-ethyl-1,2,4-triazol-3-yl)imidazol-1-yl]methyl}cyclohexan-1-ol
• Synonyms: 1-{[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]methyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5689346
• LogD (pH = 7.4): 1.6112796
• Log P: 1.6118526
• Molar Refractivity: 108.9987 cm^3
• Polarizability: 28.99161 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -2.61
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 4