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

• ChemBase ID: 595689
• Molecular Formular: C26H32N4O2S
• Molecular Mass: 464.62288
• Monoisotopic Mass: 464.22459728
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)c1c(OC)cccc1)Cc1ccccc1)C
• Canonical SMILES: COc1ccccc1C(=O)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O2S/c1-30-24(28-29-26(30)33-18-20-13-7-4-8-14-20)22(17-19-11-5-3-6-12-19)27-25(31)21-15-9-10-16-23(21)32-2/h3,5-6,9-12,15-16,20,22H,4,7-8,13-14,17-18H2,1-2H3,(H,27,31)
• InChIKey: SSBIMOWFKAGHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.076799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.380322
• LogD (pH = 7.4): 5.3803477
• Log P: 5.3803477
• Molar Refractivity: 135.6429 cm^3
• Polarizability: 51.478394 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: 4.66
• LOG S: -7.26
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8