1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-4-ethyl-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 627355
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)N1CC(n2nc(cc2C)C)C1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)N1CC(C1)n1nc(cc1C)C)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-4-24-19(16-8-6-5-7-9-16)22-25(20(24)28)13-18(27)23-11-17(12-23)26-15(3)10-14(2)21-26/h5-10,17H,4,11-13H2,1-3H3
• InChIKey: UBHCGXCXZGIEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-4-ethyl-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-4-ethyl-5-phenyl-1,2,4-triazol-3-one
• Synonyms: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-2-oxoethyl}-4-ethyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.537875
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6629311
• LogD (pH = 7.4): 1.6655895
• Log P: 1.6656234
• Molar Refractivity: 116.5131 cm^3
• Polarizability: 39.66169 Å^3
• Polar Surface Area: 74.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.5
• LOG S: -2.4
• Polar Surface Area: 77.95 Å^2
• Rotatable Bonds: 5