4-cyclohexyl-3-{[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]methyl}-4H-1,2,4-triazole

• ChemBase ID: 370524
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c1(n(cnn1)C1CCCCC1)Cn1c(ncc1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nccn1Cc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H23N5O2S/c1-27(25,26)17-9-7-15(8-10-17)19-20-11-12-23(19)13-18-22-21-14-24(18)16-5-3-2-4-6-16/h7-12,14,16H,2-6,13H2,1H3
• InChIKey: GADYYRISZDLICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-3-{[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]methyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-cyclohexyl-3-{[2-(4-methanesulfonylphenyl)imidazol-1-yl]methyl}-1,2,4-triazole
• Synonyms: 4-cyclohexyl-3-({2-[4-(methylsulfonyl)phenyl]-1H-imidazol-1-yl}methyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.683075
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1693586
• LogD (pH = 7.4): 1.6697721
• Log P: 1.6851951
• Molar Refractivity: 116.0362 cm^3
• Polarizability: 40.924503 Å^3
• Polar Surface Area: 82.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -3.38
• Polar Surface Area: 82.67 Å^2
• Rotatable Bonds: 5