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

• ChemBase ID: 470396
• Molecular Formular: C28H26ClN5O2S
• Molecular Mass: 532.05634
• Monoisotopic Mass: 531.14957378
• SMILES: n1(c(nnc1CNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C28H26ClN5O2S/c29-24-10-5-4-9-22(24)19-37-28-32-31-25(34(28)18-20-7-2-1-3-8-20)17-30-27(36)21-12-14-23(15-13-21)33-16-6-11-26(33)35/h1-5,7-10,12-15H,6,11,16-19H2,(H,30,36)
• InChIKey: OQTNHMMBSMYTER-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]-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-({4-benzyl-5-[(2-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.58039
• LogD (pH = 7.4): 4.5804152
• Log P: 4.5804157
• Molar Refractivity: 149.226 cm^3
• Polarizability: 56.09505 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.97
• LOG S: -7.54
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 9