3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 556300
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H20N4O2/c1-9-5-10(2)17-15(21)14(9)16(22)19-7-13(8-19)20-12(4)6-11(3)18-20/h5-6,13H,7-8H2,1-4H3,(H,17,21)
• InChIKey: NFJJJUQYBJGILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13600649
• LogD (pH = 7.4): 0.13857962
• Log P: 0.13870303
• Molar Refractivity: 96.2711 cm^3
• Polarizability: 31.413437 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.29
• LOG S: -2.95
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 2