2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 642299
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H22N4O2/c1-12-18(14(3)23)13(2)22(20-12)11-17(24)21-10-6-8-16(21)15-7-4-5-9-19-15/h4-5,7,9,16H,6,8,10-11H2,1-3H3
• InChIKey: GHXGCGWJRQIRHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-(3,5-dimethyl-1-{2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethyl}-1H-pyrazol-4-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319859
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5993095
• LogD (pH = 7.4): 0.6139146
• Log P: 0.61410403
• Molar Refractivity: 102.0254 cm^3
• Polarizability: 34.63464 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -1.28
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4