3-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase ID: 594374
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C21H23N7/c1-15-3-4-16(2)18(11-15)20-17(13-25-26-20)14-27-7-9-28(10-8-27)21-19(12-22)23-5-6-24-21/h3-6,11,13H,7-10,14H2,1-2H3,(H,25,26)
• InChIKey: FCWXYIJPOASTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• Synonyms: 3-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486629
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7990597
• LogD (pH = 7.4): 3.2369196
• Log P: 3.418044
• Molar Refractivity: 111.0326 cm^3
• Polarizability: 42.406868 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -2.81
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4