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

• ChemBase ID: 488732
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)CC1(O)CCCCC1
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)CC1(O)CCCCC1
• InChI: InChI=1S/C20H25N5O/c1-2-25-19(21-14-23-25)18-17(16-9-5-3-6-10-16)22-15-24(18)13-20(26)11-7-4-8-12-20/h3,5-6,9-10,14-15,26H,2,4,7-8,11-13H2,1H3
• InChIKey: VGMXKEOYOHPSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1502974
• LogD (pH = 7.4): 3.1868932
• Log P: 3.1873846
• Molar Refractivity: 123.675 cm^3
• Polarizability: 40.610123 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: 4.09
• LOG S: -5.25
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 5