1,2-dimethyl-4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine

• ChemBase ID: 536530
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: n1(nccc1)Cc1c(CN2CC(N(CC2)C)C)cccc1
• Canonical SMILES: CN1CCN(CC1C)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H24N4/c1-15-12-20(11-10-19(15)2)13-16-6-3-4-7-17(16)14-21-9-5-8-18-21/h3-9,15H,10-14H2,1-2H3
• InChIKey: LKTUATWWUTVRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1,2-dimethyl-4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• Synonyms: 1,2-dimethyl-4-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6967221
• LogD (pH = 7.4): 1.0106777
• Log P: 2.3306704
• Molar Refractivity: 98.5856 cm^3
• Polarizability: 33.727497 Å^3
• Polar Surface Area: 24.3 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: 2.68
• LOG S: -2.56
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4