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

• ChemBase ID: 469364
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: n1(c(nnc1CNC(=O)c1c(OC)cccc1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc(n1CC(C)C)SCCc1ccccc1
• InChI: InChI=1S/C23H28N4O2S/c1-17(2)16-27-21(15-24-22(28)19-11-7-8-12-20(19)29-3)25-26-23(27)30-14-13-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3,(H,24,28)
• InChIKey: AWERZQGDXRJACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.974442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2983828
• LogD (pH = 7.4): 4.298411
• Log P: 4.2984114
• Molar Refractivity: 123.8968 cm^3
• Polarizability: 46.605904 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.68
• LOG S: -6.87
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8