1,5-dimethyl-2-phenyl-4-(1-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 730495
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(c2n(C(c3nc(no3)C(C)C)C)ccn2)c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: CC(c1noc(n1)C(n1ccnc1c1c(C)n(n(c1=O)c1ccccc1)C)C)C
• InChI: InChI=1S/C21H24N6O2/c1-13(2)18-23-20(29-24-18)15(4)26-12-11-22-19(26)17-14(3)25(5)27(21(17)28)16-9-7-6-8-10-16/h6-13,15H,1-5H3
• InChIKey: RFVUMEUAFXXIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-2-phenyl-4-(1-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-{1-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]imidazol-2-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-{1-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6775913
• LogD (pH = 7.4): 3.6794648
• Log P: 3.6794887
• Molar Refractivity: 111.073 cm^3
• Polarizability: 41.142487 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.49
• LOG S: -3.33
• Polar Surface Area: 83.67 Å^2
• Rotatable Bonds: 5