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

• ChemBase ID: 503501
• Molecular Formular: C25H32N4O2S
• Molecular Mass: 452.61218
• Monoisotopic Mass: 452.22459728
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nnc(n1CC(C)C)SCCc1ccccc1
• InChI: InChI=1S/C25H32N4O2S/c1-19(2)18-29-23(27-28-25(29)32-16-15-20-9-5-4-6-10-20)17-26-24(30)14-13-21-11-7-8-12-22(21)31-3/h4-12,19H,13-18H2,1-3H3,(H,26,30)
• InChIKey: IKGLRTWVQRJRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.427767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.723117
• LogD (pH = 7.4): 4.723145
• Log P: 4.7231455
• Molar Refractivity: 132.5492 cm^3
• Polarizability: 50.505775 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.69
• LOG S: -6.98
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 10