2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 408448
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C(C(=O)N2CCCC2)CNCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H27N5O3/c1-12-17(14(3)24)13(2)23(20-12)11-16(25)22-9-6-19-10-15(22)18(26)21-7-4-5-8-21/h15,19H,4-11H2,1-3H3
• InChIKey: ZYIILOQWNQNGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(3,5-dimethyl-1-{2-oxo-2-[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]ethyl}-1H-pyrazol-4-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.318577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8694303
• LogD (pH = 7.4): -1.5288285
• Log P: -1.3917041
• Molar Refractivity: 108.5475 cm^3
• Polarizability: 37.19875 Å^3
• Polar Surface Area: 87.54 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: 0.43
• LOG S: -2.2
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4