1-benzoyl-4-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole-4-carbonyl]piperazine

• ChemBase ID: 341586
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c(nn(c1C)CC=C)C)C(=O)N1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1C)C(=O)N1CCN(CC1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C20H24N4O2/c1-4-10-24-16(3)18(15(2)21-24)20(26)23-13-11-22(12-14-23)19(25)17-8-6-5-7-9-17/h4-9H,1,10-14H2,2-3H3
• InChIKey: GGNAJBRSSYCVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-4-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole-4-carbonyl]piperazine
• IUPAC Traditional name: 1-benzoyl-4-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazole-4-carbonyl]piperazine
• Synonyms: 1-[(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-benzoylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6890533
• LogD (pH = 7.4): 1.6894628
• Log P: 1.689468
• Molar Refractivity: 113.7289 cm^3
• Polarizability: 37.850685 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: 1.88
• LOG S: -3.37
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4