1-{5-[1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl}imidazolidin-2-one

• ChemBase ID: 484012
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(n(nc1C1CCOCC1)CC)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: CCn1nc(nc1c1ccc(c(c1)N1CCNC1=O)C)C1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c1-3-24-18(21-17(22-24)14-6-10-26-11-7-14)15-5-4-13(2)16(12-15)23-9-8-20-19(23)25/h4-5,12,14H,3,6-11H2,1-2H3,(H,20,25)
• InChIKey: ZUMNGEVXJVEONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{5-[2-ethyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-2-methylphenyl}imidazolidin-2-one
• Synonyms: 1-{5-[1-ethyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3526504
• LogD (pH = 7.4): 2.3527033
• Log P: 2.352704
• Molar Refractivity: 121.9853 cm^3
• Polarizability: 38.111683 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.95
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4