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

• ChemBase ID: 375047
• Molecular Formular: C24H29ClN4O4S
• Molecular Mass: 505.02946
• Monoisotopic Mass: 504.15980411
• SMILES: n1(c(nnc1CNC(=O)c1c(c(c(cc1)OC)OC)OC)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCc1nnc(n1CC(C)C)SCc1ccccc1Cl
• InChI: InChI=1S/C24H29ClN4O4S/c1-15(2)13-29-20(27-28-24(29)34-14-16-8-6-7-9-18(16)25)12-26-23(30)17-10-11-19(31-3)22(33-5)21(17)32-4/h6-11,15H,12-14H2,1-5H3,(H,26,30)
• InChIKey: RZHLRIOBRVYRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772869
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.298425
• LogD (pH = 7.4): 4.298452
• Log P: 4.2984524
• Molar Refractivity: 136.873 cm^3
• Polarizability: 51.790398 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.49
• LOG S: -6.75
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 7