5-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 763142
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CC2C(=O)NC(=O)N2)CC1
• Canonical SMILES: O=C1NC(C(=O)N1)CC(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H24N6O3/c24-14(10-12-16(25)19-17(26)18-12)22-8-5-11(6-9-22)15-21-20-13-4-2-1-3-7-23(13)15/h11-12H,1-10H2,(H2,18,19,25,26)
• InChIKey: YYKFSPWKUZCLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-{2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]ethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.623856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1066676
• LogD (pH = 7.4): -1.1086951
• Log P: -1.1061323
• Molar Refractivity: 94.0336 cm^3
• Polarizability: 35.29368 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: -0.89
• LOG S: -2.38
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 3