5-{2-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 708771
• Molecular Formular: C16H16ClN5O2
• Molecular Mass: 345.78354
• Monoisotopic Mass: 345.09925246
• SMILES: n1n(c(nc1C1CC1)CCC1C(=O)NC(=O)N1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1NC(=O)C(N1)CCc1nc(nn1c1ccc(cc1)Cl)C1CC1
• InChI: InChI=1S/C16H16ClN5O2/c17-10-3-5-11(6-4-10)22-13(19-14(21-22)9-1-2-9)8-7-12-15(23)20-16(24)18-12/h3-6,9,12H,1-2,7-8H2,(H2,18,20,23,24)
• InChIKey: PSZNZCMDAAUMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{2-[2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl}imidazolidine-2,4-dione
• Synonyms: 5-{2-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.922195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3862908
• LogD (pH = 7.4): 2.3850389
• Log P: 2.386331
• Molar Refractivity: 88.5496 cm^3
• Polarizability: 34.05391 Å^3
• Polar Surface Area: 88.91 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: 1.54
• LOG S: -3.04
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5