3-{2-[2-(3-acetyl-2,4,6-trimethylphenyl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 834358
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(c2c(c(c(cc2C)C)C(=O)C)C)n(ccn1)CCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=c1[nH]nc([nH]1)CCn1ccnc1c1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H21N5O2/c1-10-9-11(2)16(12(3)15(10)13(4)24)17-19-6-8-23(17)7-5-14-20-18(25)22-21-14/h6,8-9H,5,7H2,1-4H3,(H2,20,21,22,25)
• InChIKey: UYXPZTOQHCTMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(3-acetyl-2,4,6-trimethylphenyl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[2-(3-acetyl-2,4,6-trimethylphenyl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[2-(3-acetyl-2,4,6-trimethylphenyl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.562686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9673172
• LogD (pH = 7.4): 2.5299704
• Log P: 2.579617
• Molar Refractivity: 105.8434 cm^3
• Polarizability: 36.069912 Å^3
• Polar Surface Area: 88.38 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: 1.15
• LOG S: -2.66
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 5