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

• ChemBase ID: 417404
• Molecular Formular: C25H30N6O2S
• Molecular Mass: 478.6097
• Monoisotopic Mass: 478.21509523
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)NCC2)ccc1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccc(c2)N2CCNC2=O)nnc1SCCc1ccccc1)C
• InChI: InChI=1S/C25H30N6O2S/c1-18(2)17-31-22(28-29-25(31)34-14-11-19-7-4-3-5-8-19)16-27-23(32)20-9-6-10-21(15-20)30-13-12-26-24(30)33/h3-10,15,18H,11-14,16-17H2,1-2H3,(H,26,33)(H,27,32)
• InChIKey: FQRYUUCGVYVKTG-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-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-({4-isobutyl-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.426325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2764359
• LogD (pH = 7.4): 3.2764645
• Log P: 3.276465
• Molar Refractivity: 137.0169 cm^3
• Polarizability: 51.220375 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.44
• LOG S: -7.42
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 9