N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]cyclohexanecarboxamide

• ChemBase ID: 863067
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)C1CCCCC1)C)C
• Canonical SMILES: O=C(C1CCCCC1)NC(c1nnc(n1C)SCc1ccccc1C)C
• InChI: InChI=1S/C20H28N4OS/c1-14-9-7-8-12-17(14)13-26-20-23-22-18(24(20)3)15(2)21-19(25)16-10-5-4-6-11-16/h7-9,12,15-16H,4-6,10-11,13H2,1-3H3,(H,21,25)
• InChIKey: AIXMUEIJXAHNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]cyclohexanecarboxamide
• Synonyms: N-(1-{4-methyl-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.099725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.264606
• LogD (pH = 7.4): 4.264631
• Log P: 4.2646317
• Molar Refractivity: 109.0012 cm^3
• Polarizability: 41.345554 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -6.29
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6