3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase ID: 585247
• Molecular Formular: C11H17N7OS
• Molecular Mass: 295.36398
• Monoisotopic Mass: 295.1215292
• SMILES: c1(nnn(c1)CC)NC(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1nnn(c1)CC
• InChI: InChI=1S/C11H17N7OS/c1-4-18-7-9(15-16-18)14-10(19)12-5-8-6-13-11(20-3)17(8)2/h6-7H,4-5H2,1-3H3,(H2,12,14,19)
• InChIKey: OXOUTXQFWWUDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC Traditional name: 3-(1-ethyl-1,2,3-triazol-4-yl)-1-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}urea
• Synonyms: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-N'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.912179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0668006
• LogD (pH = 7.4): 1.1599971
• Log P: 1.1614839
• Molar Refractivity: 91.3907 cm^3
• Polarizability: 29.038418 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.33
• LOG S: -2.38
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5