1-[4-(4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 646790
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1(ncc(c1)CN1CCN(c2ccc(C(=O)C)cc2)CC1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN1CCN(CC1)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C19H26N4O/c1-15(2)23-14-17(12-20-23)13-21-8-10-22(11-9-21)19-6-4-18(5-7-19)16(3)24/h4-7,12,14-15H,8-11,13H2,1-3H3
• InChIKey: SLQFVEPXMWITLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(4-{4-[(1-isopropylpyrazol-4-yl)methyl]piperazin-1-yl}phenyl)ethanone
• Synonyms: 1-(4-{4-[(1-isopropyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.563435
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4578571
• LogD (pH = 7.4): 2.3700342
• Log P: 2.411773
• Molar Refractivity: 109.6229 cm^3
• Polarizability: 37.05187 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -2.19
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5