4-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 823638
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(ncnn1C)C(NC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C19H26N6O2/c1-12(2)9-15(17-21-11-22-24(17)4)23-18(26)14-6-5-13(3)16(10-14)25-8-7-20-19(25)27/h5-6,10-12,15H,7-9H2,1-4H3,(H,20,27)(H,23,26)
• InChIKey: WJSWTUPTQLTBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: 4-methyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: 4-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7431788
• LogD (pH = 7.4): 1.7432195
• Log P: 1.74322
• Molar Refractivity: 114.8422 cm^3
• Polarizability: 38.57112 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -2.55
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6