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

• ChemBase ID: 741312
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C17H22N6O2/c1-3-14-19-16(21-22(14)2)20-17(25)18-11-12-6-8-13(9-7-12)23-10-4-5-15(23)24/h6-9H,3-5,10-11H2,1-2H3,(H2,18,20,21,25)
• InChIKey: PTQLGDMNAABZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.682825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3980657
• LogD (pH = 7.4): 1.3980447
• Log P: 1.3980663
• Molar Refractivity: 107.0723 cm^3
• Polarizability: 35.10567 Å^3
• Polar Surface Area: 92.15 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: 2.25
• LOG S: -3.62
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5