3-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine

• ChemBase ID: 338644
• Molecular Formular: C17H25ClN6
• Molecular Mass: 348.8736
• Monoisotopic Mass: 348.18292251
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1nc(C)cnc1C)Cl)C
• InChI: InChI=1S/C17H25ClN6/c1-5-15-14(16(18)22(4)21-15)11-23-6-8-24(9-7-23)17-13(3)19-10-12(2)20-17/h10H,5-9,11H2,1-4H3
• InChIKey: PMYSFONQVQLZCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine
• IUPAC Traditional name: 3-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine
• Synonyms: 3-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7332932
• LogD (pH = 7.4): 1.6151863
• Log P: 1.6535568
• Molar Refractivity: 109.2597 cm^3
• Polarizability: 36.891468 Å^3
• Polar Surface Area: 50.08 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: 2.56
• LOG S: -2.92
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4