N-[1-(pyrazin-2-yl)propan-2-yl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 789959
• Molecular Formular: C14H14N6O
• Molecular Mass: 282.30056
• Monoisotopic Mass: 282.1229091
• SMILES: n1nc2c([nH]1)ccc(C(=O)NC(Cc1nccnc1)C)c2
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)nn[nH]2)Cc1cnccn1
• InChI: InChI=1S/C14H14N6O/c1-9(6-11-8-15-4-5-16-11)17-14(21)10-2-3-12-13(7-10)19-20-18-12/h2-5,7-9H,6H2,1H3,(H,17,21)(H,18,19,20)
• InChIKey: VIXFCDRCCRWHNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrazin-2-yl)propan-2-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[1-(pyrazin-2-yl)propan-2-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-(1-methyl-2-pyrazin-2-ylethyl)-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.21564
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39896628
• LogD (pH = 7.4): 0.33962137
• Log P: 0.39978644
• Molar Refractivity: 76.928 cm^3
• Polarizability: 29.93019 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.29
• LOG S: -2.82
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4