2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase ID: 576018
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C15H23N3O4/c1-10-15(12(3)20)11(2)18(16-10)7-14(21)17-4-5-22-9-13(6-17)8-19/h13,19H,4-9H2,1-3H3
• InChIKey: ZJFKUMLKMLCFKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone
• Synonyms: 1-(1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.037356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4472615
• LogD (pH = 7.4): -1.4467455
• Log P: -1.446739
• Molar Refractivity: 92.7298 cm^3
• Polarizability: 31.007517 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.22
• LOG S: -2.58
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4