1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(3-methoxybenzoyl)piperazine

• ChemBase ID: 648464
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1cc(n(n1)CC)C
• InChI: InChI=1S/C19H24N4O3/c1-4-23-14(2)12-17(20-23)19(25)22-10-8-21(9-11-22)18(24)15-6-5-7-16(13-15)26-3/h5-7,12-13H,4,8-11H2,1-3H3
• InChIKey: XIUZFXWCOVIEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(3-methoxybenzoyl)piperazine
• IUPAC Traditional name: 1-(1-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-methoxybenzoyl)piperazine
• Synonyms: 1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-4-(3-methoxybenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4118313
• LogD (pH = 7.4): 1.411835
• Log P: 1.411835
• Molar Refractivity: 110.8145 cm^3
• Polarizability: 36.958652 Å^3
• Polar Surface Area: 67.67 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: -0.25
• LOG S: -2.9
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4