1-[(3-methylphenyl)methyl]-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

• ChemBase ID: 686037
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C(=O)(N1CCN(Cc2cc(ccc2)C)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C22H24N4O/c1-17-3-2-4-18(15-17)16-25-11-13-26(14-12-25)22(27)20-7-5-19(6-8-20)21-9-10-23-24-21/h2-10,15H,11-14,16H2,1H3,(H,23,24)
• InChIKey: VUMJJEGTBJDTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• Synonyms: 1-(3-methylbenzyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1978326
• LogD (pH = 7.4): 3.5520346
• Log P: 3.693512
• Molar Refractivity: 109.0853 cm^3
• Polarizability: 42.31763 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.74
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4