5-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase ID: 319462
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: n1(C2CN(C2)C(=O)CCC2C(=O)NC(=O)N2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C14H19N5O3/c1-8-5-9(2)19(17-8)10-6-18(7-10)12(20)4-3-11-13(21)16-14(22)15-11/h5,10-11H,3-4,6-7H2,1-2H3,(H2,15,16,21,22)
• InChIKey: HDGFIZYBSUTDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• Synonyms: 5-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-3-oxopropyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.633803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1481696
• LogD (pH = 7.4): -1.1479757
• Log P: -1.1454428
• Molar Refractivity: 88.3808 cm^3
• Polarizability: 29.524784 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.05
• LOG S: -1.84
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4