1-[3-(1H-pyrazol-4-yl)benzoyl]-4-(pyridin-2-yl)piperazine

• ChemBase ID: 837052
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: C(=O)(N1CCN(c2ncccc2)CC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H19N5O/c25-19(16-5-3-4-15(12-16)17-13-21-22-14-17)24-10-8-23(9-11-24)18-6-1-2-7-20-18/h1-7,12-14H,8-11H2,(H,21,22)
• InChIKey: BXOROQLCTPSXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-4-yl)benzoyl]-4-(pyridin-2-yl)piperazine
• IUPAC Traditional name: 1-[3-(1H-pyrazol-4-yl)benzoyl]-4-(pyridin-2-yl)piperazine
• Synonyms: 1-[3-(1H-pyrazol-4-yl)benzoyl]-4-pyridin-2-ylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.470554
• LogD (pH = 7.4): 2.2957356
• Log P: 2.3376725
• Molar Refractivity: 98.4586 cm^3
• Polarizability: 37.39383 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.78
• LOG S: -2.3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3