1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase ID: 827172
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: n1(c2cc(NC(=O)NCCN3C(=O)NCC3)c(cc2)CC)cnnc1
• Canonical SMILES: CCc1ccc(cc1NC(=O)NCCN1CCNC1=O)n1cnnc1
• InChI: InChI=1S/C16H21N7O2/c1-2-12-3-4-13(23-10-19-20-11-23)9-14(12)21-15(24)17-5-7-22-8-6-18-16(22)25/h3-4,9-11H,2,5-8H2,1H3,(H,18,25)(H2,17,21,24)
• InChIKey: JXIYVWCAWWPRGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC Traditional name: 1-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• Synonyms: N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.275671
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.17420165
• LogD (pH = 7.4): -0.1740682
• Log P: -0.17406595
• Molar Refractivity: 106.1959 cm^3
• Polarizability: 35.173416 Å^3
• Polar Surface Area: 104.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.88
• LOG S: -2.46
• Polar Surface Area: 104.18 Å^2
• Rotatable Bonds: 6