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

• ChemBase ID: 825574
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H21N5O/c26-20(17-6-4-16(5-7-17)19-8-10-22-23-19)25-13-11-24(12-14-25)15-18-3-1-2-9-21-18/h1-10H,11-15H2,(H,22,23)
• InChIKey: LHBNWTRRENBZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7348409
• LogD (pH = 7.4): 2.0382483
• Log P: 2.04389
• Molar Refractivity: 101.365 cm^3
• Polarizability: 39.628803 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -1.99
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4