N-(1-methyl-1H-pyrazol-4-yl)-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}benzamide

• ChemBase ID: 555013
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(cn(nc1)C)NC(=O)c1cc(CN2CCN(c3nccnc3)CC2)ccc1
• Canonical SMILES: Cn1ncc(c1)NC(=O)c1cccc(c1)CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C20H23N7O/c1-25-15-18(12-23-25)24-20(28)17-4-2-3-16(11-17)14-26-7-9-27(10-8-26)19-13-21-5-6-22-19/h2-6,11-13,15H,7-10,14H2,1H3,(H,24,28)
• InChIKey: AZAGRMZYLHNVOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-pyrazol-4-yl)-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(1-methylpyrazol-4-yl)-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}benzamide
• Synonyms: N-(1-methyl-1H-pyrazol-4-yl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.43941
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.097680904
• LogD (pH = 7.4): 1.2510325
• Log P: 1.3317399
• Molar Refractivity: 121.5859 cm^3
• Polarizability: 40.45337 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -2.46
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5