4-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-1,2-dimethylpiperazine

• ChemBase ID: 642323
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C)C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C20H30N4/c1-4-5-6-18-7-9-20(10-8-18)24-16-19(13-21-24)15-23-12-11-22(3)17(2)14-23/h7-10,13,16-17H,4-6,11-12,14-15H2,1-3H3
• InChIKey: MKHZDSPWPATOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-1,2-dimethylpiperazine
• IUPAC Traditional name: 4-{[1-(4-butylphenyl)pyrazol-4-yl]methyl}-1,2-dimethylpiperazine
• Synonyms: 4-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-1,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.338731
• LogD (pH = 7.4): 3.1064649
• Log P: 4.1112833
• Molar Refractivity: 102.2755 cm^3
• Polarizability: 39.96745 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -3.45
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6