2-[3-(3-methylpyrazin-2-yl)-1H-pyrazol-1-yl]-N-(2-propyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 658078
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: c1(nn(CC(=O)Nc2nn(nc2)CCC)cc1)c1nccnc1C
• Canonical SMILES: CCCn1ncc(n1)NC(=O)Cn1ccc(n1)c1nccnc1C
• InChI: InChI=1S/C15H18N8O/c1-3-7-23-18-9-13(21-23)19-14(24)10-22-8-4-12(20-22)15-11(2)16-5-6-17-15/h4-6,8-9H,3,7,10H2,1-2H3,(H,19,21,24)
• InChIKey: ZYKSHFAVHXFHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methylpyrazin-2-yl)-1H-pyrazol-1-yl]-N-(2-propyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[3-(3-methylpyrazin-2-yl)pyrazol-1-yl]-N-(2-propyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[3-(3-methyl-2-pyrazinyl)-1H-pyrazol-1-yl]-N-(2-propyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826721
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6542727
• LogD (pH = 7.4): 0.6541356
• Log P: 0.6542902
• Molar Refractivity: 111.4113 cm^3
• Polarizability: 33.928337 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -2.23
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 6