1-[(4-chlorophenyl)methyl]-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazine

• ChemBase ID: 849605
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: c1(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H23ClN4O/c1-14(2)23-13-16(11-20-23)18(24)22-9-7-21(8-10-22)12-15-3-5-17(19)6-4-15/h3-6,11,13-14H,7-10,12H2,1-2H3
• InChIKey: ZUKAMILBAIVJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-4-(1-isopropylpyrazole-4-carbonyl)piperazine
• Synonyms: 1-(4-chlorobenzyl)-4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0978491
• LogD (pH = 7.4): 2.6343834
• Log P: 2.6481187
• Molar Refractivity: 108.4681 cm^3
• Polarizability: 36.883892 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: 3
• H Donor: 0
• Log P: 1.73
• LOG S: -3.21
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4