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

• ChemBase ID: 584293
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(C(=O)N2CCN(CC3CCC3)CC2)c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C19H24N4O/c24-19(17-7-1-2-8-18(17)23-10-4-9-20-23)22-13-11-21(12-14-22)15-16-5-3-6-16/h1-2,4,7-10,16H,3,5-6,11-15H2
• InChIKey: LDYMYWNXKHAWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.035777517
• LogD (pH = 7.4): 1.7897848
• Log P: 2.4293222
• Molar Refractivity: 95.8846 cm^3
• Polarizability: 36.889854 Å^3
• Polar Surface Area: 41.37 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: 3.28
• LOG S: -3.0
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4