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

• ChemBase ID: 347423
• Molecular Formular: C27H27ClN4O4S
• Molecular Mass: 539.04568
• Monoisotopic Mass: 538.14415404
• SMILES: n1(c(nnc1CNC(=O)c1c(c(c(cc1)OC)OC)OC)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1OC)OC)C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C27H27ClN4O4S/c1-34-22-14-13-20(24(35-2)25(22)36-3)26(33)29-15-23-30-31-27(32(23)16-18-9-5-4-6-10-18)37-17-19-11-7-8-12-21(19)28/h4-14H,15-17H2,1-3H3,(H,29,33)
• InChIKey: RBPBDROPRNZEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770974
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.778597
• LogD (pH = 7.4): 4.778622
• Log P: 4.7786226
• Molar Refractivity: 147.7414 cm^3
• Polarizability: 55.838726 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: 3.6
• LOG S: -6.87
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 8