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

• ChemBase ID: 376805
• Molecular Formular: C24H24N4O2S2
• Molecular Mass: 464.60296
• Monoisotopic Mass: 464.13406803
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCc2ccccc2)nnc1CNC(=O)c1sccc1C
• InChI: InChI=1S/C24H24N4O2S2/c1-17-11-13-31-22(17)23(29)25-16-21-26-27-24(32-14-12-18-7-4-3-5-8-18)28(21)19-9-6-10-20(15-19)30-2/h3-11,13,15H,12,14,16H2,1-2H3,(H,25,29)
• InChIKey: LPQAZBNRZVIVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.603342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.138355
• LogD (pH = 7.4): 5.1383696
• Log P: 5.1383696
• Molar Refractivity: 142.1806 cm^3
• Polarizability: 50.01526 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: 3.91
• LOG S: -7.84
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8