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

• ChemBase ID: 583088
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc(N2C(=O)NCC2)ccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cccc(c2)N2CCNC2=O)nnc1C
• InChI: InChI=1S/C17H22N6O2S/c1-3-22-12(2)20-21-17(22)26-10-8-18-15(24)13-5-4-6-14(11-13)23-9-7-19-16(23)25/h4-6,11H,3,7-10H2,1-2H3,(H,18,24)(H,19,25)
• InChIKey: HNBRJLLAZOCWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3466213
• LogD (pH = 7.4): 0.34706813
• Log P: 0.34707385
• Molar Refractivity: 103.3978 cm^3
• Polarizability: 37.98804 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -2.38
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7