3-methyl-1-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 669518
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1C(CC1)c1ccccc1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCC1c1ccccc1)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-17-23-26(22(28)24(17)14-12-18-8-4-2-5-9-18)16-21(27)25-15-13-20(25)19-10-6-3-7-11-19/h2-11,20H,12-16H2,1H3
• InChIKey: OWUQFOPZFLCCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-methyl-2-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one
• Synonyms: 5-methyl-2-[2-oxo-2-(2-phenyl-1-azetidinyl)ethyl]-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.497486
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.691696
• LogD (pH = 7.4): 2.691696
• Log P: 2.691696
• Molar Refractivity: 107.206 cm^3
• Polarizability: 41.156715 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.42
• LOG S: -3.16
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 6