1-(4-chloro-1H-pyrazole-3-carbonyl)-4-(2-methoxybenzoyl)piperazine

• ChemBase ID: 384951
• Molecular Formular: C16H17ClN4O3
• Molecular Mass: 348.78418
• Monoisotopic Mass: 348.0989181
• SMILES: c1(C(=O)N2CCN(C(=O)c3c(OC)cccc3)CC2)c(c[nH]n1)Cl
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C16H17ClN4O3/c1-24-13-5-3-2-4-11(13)15(22)20-6-8-21(9-7-20)16(23)14-12(17)10-18-19-14/h2-5,10H,6-9H2,1H3,(H,18,19)
• InChIKey: ZODUTTZWXSZOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1H-pyrazole-3-carbonyl)-4-(2-methoxybenzoyl)piperazine
• IUPAC Traditional name: 1-(4-chloro-1H-pyrazole-3-carbonyl)-4-(2-methoxybenzoyl)piperazine
• Synonyms: 1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-4-(2-methoxybenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.108278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3358233
• LogD (pH = 7.4): 1.3349913
• Log P: 1.3358344
• Molar Refractivity: 90.505 cm^3
• Polarizability: 33.58287 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -3.11
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3