1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(2-methoxyethyl)piperazine

• ChemBase ID: 483562
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: c1(C(=O)N2CCN(CC2)CCOC)cc(n2nccc2)ccc1Cl
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C17H21ClN4O2/c1-24-12-11-20-7-9-21(10-8-20)17(23)15-13-14(3-4-16(15)18)22-6-2-5-19-22/h2-6,13H,7-12H2,1H3
• InChIKey: XWQJTVRLPWBYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(2-methoxyethyl)piperazine
• IUPAC Traditional name: 1-[2-chloro-5-(pyrazol-1-yl)benzoyl]-4-(2-methoxyethyl)piperazine
• Synonyms: 1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(2-methoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.548336
• LogD (pH = 7.4): 1.6842928
• Log P: 1.7612455
• Molar Refractivity: 95.1899 cm^3
• Polarizability: 36.504745 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.68
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5