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

• ChemBase ID: 351783
• Molecular Formular: C15H19N7O2S
• Molecular Mass: 361.42206
• Monoisotopic Mass: 361.13209388
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NCCSc2[nH]nnc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCN(C1=O)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H19N7O2S/c1-21-7-8-22(15(21)24)12-4-2-11(3-5-12)18-14(23)16-6-9-25-13-10-17-20-19-13/h2-5,10H,6-9H2,1H3,(H2,16,18,23)(H,17,19,20)
• InChIKey: XMSNTQPKRNQEGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638742
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.32435274
• LogD (pH = 7.4): 0.10843983
• Log P: 0.32799655
• Molar Refractivity: 97.3232 cm^3
• Polarizability: 35.813293 Å^3
• Polar Surface Area: 106.25 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: 0.95
• LOG S: -2.65
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 6