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

• ChemBase ID: 363148
• Molecular Formular: C26H31N5O2S
• Molecular Mass: 477.62164
• Monoisotopic Mass: 477.21984626
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)CCC2)ccc1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccc(c2)N2CCCC2=O)nnc1SCCc1ccccc1)C
• InChI: InChI=1S/C26H31N5O2S/c1-19(2)18-31-23(28-29-26(31)34-15-13-20-8-4-3-5-9-20)17-27-25(33)21-10-6-11-22(16-21)30-14-7-12-24(30)32/h3-6,8-11,16,19H,7,12-15,17-18H2,1-2H3,(H,27,33)
• InChIKey: QOJKTNYUZVFGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.481514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7848332
• LogD (pH = 7.4): 3.7848618
• Log P: 3.7848623
• Molar Refractivity: 138.3078 cm^3
• Polarizability: 51.92069 Å^3
• Polar Surface Area: 80.12 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: 3.67
• LOG S: -7.89
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 9