5-ethyl-5-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 484469
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CCC(C2(C(=O)NC(=O)N2)CC)CC1
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C17H24N6O3/c1-2-17(15(25)18-16(26)19-17)11-6-9-22(10-7-11)14(24)13-21-20-12-5-3-4-8-23(12)13/h11H,2-10H2,1H3,(H2,18,19,25,26)
• InChIKey: XGJDHOKSKFZGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-5-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-ethyl-5-[1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)piperidin-4-yl]imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.146674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3976441
• LogD (pH = 7.4): -0.39833415
• Log P: -0.39756462
• Molar Refractivity: 94.7214 cm^3
• Polarizability: 35.101963 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.52
• LOG S: -2.69
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 3