1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase ID: 420217
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Cc2onc(c2)C)CC1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C15H20N4O2/c1-10-6-12(3)19(16-10)13-4-5-18(9-13)15(20)8-14-7-11(2)17-21-14/h6-7,13H,4-5,8-9H2,1-3H3
• InChIKey: NYOHPPQDOIRWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• Synonyms: 5-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-oxoethyl}-3-methylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17326103
• LogD (pH = 7.4): 0.17599958
• Log P: 0.1760346
• Molar Refractivity: 90.1924 cm^3
• Polarizability: 29.564463 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.73
• LOG S: -1.93
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3