1-{[5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl}-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase ID: 735828
• Molecular Formular: C11H17N7O2S
• Molecular Mass: 311.36338
• Monoisotopic Mass: 311.11644382
• SMILES: c1(ncn(n1)CCC)NC(=O)NCc1oc(nn1)SCC
• Canonical SMILES: CCSc1nnc(o1)CNC(=O)Nc1ncn(n1)CCC
• InChI: InChI=1S/C11H17N7O2S/c1-3-5-18-7-13-9(17-18)14-10(19)12-6-8-15-16-11(20-8)21-4-2/h7H,3-6H2,1-2H3,(H2,12,14,17,19)
• InChIKey: TXWOWGQYCFAYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl}-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC Traditional name: 1-{[5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl}-3-(1-propyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-{[5-(ethylthio)-1,3,4-oxadiazol-2-yl]methyl}-N'-(1-propyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.669713
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7451196
• LogD (pH = 7.4): 0.74509776
• Log P: 0.7451199
• Molar Refractivity: 93.6857 cm^3
• Polarizability: 29.35053 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.21
• LOG S: -2.96
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 7