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

• ChemBase ID: 629646
• Molecular Formular: C26H32N4O2S
• Molecular Mass: 464.62288
• Monoisotopic Mass: 464.22459728
• SMILES: n1(c(nnc1SCc1ccc(cc1)OC)C(NC(=O)C1CCCCC1)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CSc1nnc(n1C)C(Cc1ccccc1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C26H32N4O2S/c1-30-24(28-29-26(30)33-18-20-13-15-22(32-2)16-14-20)23(17-19-9-5-3-6-10-19)27-25(31)21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21,23H,4,7-8,11-12,17-18H2,1-2H3,(H,27,31)
• InChIKey: FICFPUZFIOWUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2498407
• LogD (pH = 7.4): 5.2498636
• Log P: 5.2498655
• Molar Refractivity: 135.0422 cm^3
• Polarizability: 51.693554 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.51
• LOG S: -7.03
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8