4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase ID: 490542
• Molecular Formular: C21H32N4
• Molecular Mass: 340.50558
• Monoisotopic Mass: 340.26269704
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H32N4/c1-6-20-14-24(9-10-25(20)15(2)3)13-19-12-22-23-21(19)18-8-7-16(4)17(5)11-18/h7-8,11-12,15,20H,6,9-10,13-14H2,1-5H3,(H,22,23)
• InChIKey: DMQQWASBKKNCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC Traditional name: 4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-ethyl-1-isopropylpiperazine
• Synonyms: 4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-ethyl-1-isopropylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4843676
• LogD (pH = 7.4): 2.8660347
• Log P: 4.838345
• Molar Refractivity: 107.295 cm^3
• Polarizability: 42.443752 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -3.88
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5