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

• ChemBase ID: 598461
• Molecular Formular: C25H26N4O2S2
• Molecular Mass: 478.62954
• Monoisotopic Mass: 478.14971809
• SMILES: n1(c(nnc1SCc1ccc(cc1)OC)C(NC(=O)c1c(ccs1)C)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CSc1nnc(n1C)C(NC(=O)c1sccc1C)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O2S2/c1-17-13-14-32-22(17)24(30)26-21(15-18-7-5-4-6-8-18)23-27-28-25(29(23)2)33-16-19-9-11-20(31-3)12-10-19/h4-14,21H,15-16H2,1-3H3,(H,26,30)
• InChIKey: HPYXKTMDNCXMSF-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]-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-[1-(5-{[(4-methoxyphenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]-3-methylthiophene-2-carboxamide
• Synonyms: N-(1-{5-[(4-methoxybenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-3-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.724311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4168158
• LogD (pH = 7.4): 5.41684
• Log P: 5.4168406
• Molar Refractivity: 136.4416 cm^3
• Polarizability: 51.17689 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: 3.3
• LOG S: -7.28
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8