2-(4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase ID: 488522
• Molecular Formular: C19H21ClN6
• Molecular Mass: 368.86324
• Monoisotopic Mass: 368.15162238
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1cnccn1)C
• InChI: InChI=1S/C19H21ClN6/c1-24-13-16(19(23-24)15-3-2-4-17(20)11-15)14-25-7-9-26(10-8-25)18-12-21-5-6-22-18/h2-6,11-13H,7-10,14H2,1H3
• InChIKey: OCJOVCWCMIUKDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2-(4-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• Synonyms: 2-(4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-piperazinyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.96755165
• LogD (pH = 7.4): 2.5683913
• Log P: 2.8769755
• Molar Refractivity: 115.6214 cm^3
• Polarizability: 40.65165 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: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -3.65
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4