1-[(3,5-dimethylphenyl)methyl]-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazin-2-one

• ChemBase ID: 480755
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)cn(nc1)C(C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)24-12-18(10-21-24)20(26)23-6-5-22(19(25)13-23)11-17-8-15(3)7-16(4)9-17/h7-10,12,14H,5-6,11,13H2,1-4H3
• InChIKey: KQRIPLIJJZWATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethylphenyl)methyl]-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-[(3,5-dimethylphenyl)methyl]-4-(1-isopropylpyrazole-4-carbonyl)piperazin-2-one
• Synonyms: 1-(3,5-dimethylbenzyl)-4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.404142
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.170653
• LogD (pH = 7.4): 2.1706648
• Log P: 2.170665
• Molar Refractivity: 113.4268 cm^3
• Polarizability: 38.232018 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.29
• LOG S: -2.89
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4