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

• ChemBase ID: 590815
• Molecular Formular: C23H22N4O2S2
• Molecular Mass: 450.57638
• Monoisotopic Mass: 450.11841796
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCc2ccccc2)nnc1CNC(=O)c1cccs1
• InChI: InChI=1S/C23H22N4O2S2/c1-29-19-10-5-9-18(15-19)27-21(16-24-22(28)20-11-6-13-30-20)25-26-23(27)31-14-12-17-7-3-2-4-8-17/h2-11,13,15H,12,14,16H2,1H3,(H,24,28)
• InChIKey: DDOWCDLGFJRXFU-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}thiophene-2-carboxamide
• IUPAC Traditional name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6249337
• LogD (pH = 7.4): 4.624948
• Log P: 4.624948
• Molar Refractivity: 137.1394 cm^3
• Polarizability: 48.258297 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.82
• LOG S: -7.43
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8