1-methyl-4-({6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)piperazine

• ChemBase ID: 598769
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c1(n2nccc2)c(c2ncc(CN3CCN(CC3)C)cc2)ccc(c1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccc(cc1n1cccn1)C
• InChI: InChI=1S/C21H25N5/c1-17-4-6-19(21(14-17)26-9-3-8-23-26)20-7-5-18(15-22-20)16-25-12-10-24(2)11-13-25/h3-9,14-15H,10-13,16H2,1-2H3
• InChIKey: BJNUSQQNZCWLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)piperazine
• IUPAC Traditional name: 1-methyl-4-({6-[4-methyl-2-(pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)piperazine
• Synonyms: 1-methyl-4-({6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5103889
• LogD (pH = 7.4): 2.2851775
• Log P: 3.1764054
• Molar Refractivity: 106.661 cm^3
• Polarizability: 42.700348 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.75
• LOG S: -3.93
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4