4-(3,6-dimethylpyrazin-2-yl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase ID: 555820
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: C(=O)(N1CCN(c2nc(cnc2C)C)CC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cnc1C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H23N7O/c1-15-14-21-16(2)19(23-15)25-10-12-26(13-11-25)20(28)24-17-4-6-18(7-5-17)27-9-3-8-22-27/h3-9,14H,10-13H2,1-2H3,(H,24,28)
• InChIKey: XLPDGSZHBYWVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,6-dimethylpyrazin-2-yl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-(3,6-dimethylpyrazin-2-yl)-N-[4-(pyrazol-1-yl)phenyl]piperazine-1-carboxamide
• Synonyms: 4-(3,6-dimethylpyrazin-2-yl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596737
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5700525
• LogD (pH = 7.4): 1.5706662
• Log P: 1.5706741
• Molar Refractivity: 109.4841 cm^3
• Polarizability: 40.687286 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -3.17
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3