5-[2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione

• ChemBase ID: 745769
• Molecular Formular: C15H22N6O3S
• Molecular Mass: 366.43858
• Monoisotopic Mass: 366.14740959
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)CC2C(=O)NC(=O)N2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C15H22N6O3S/c1-20-11(18-19-15(20)25-2)7-9-3-5-21(6-4-9)12(22)8-10-13(23)17-14(24)16-10/h9-10H,3-8H2,1-2H3,(H2,16,17,23,24)
• InChIKey: SZQULUQPSIARNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[2-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• Synonyms: 5-[2-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8446489
• LogD (pH = 7.4): -0.84680355
• Log P: -0.8442687
• Molar Refractivity: 94.3029 cm^3
• Polarizability: 35.426052 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.93
• LOG S: -1.54
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 5