3-(piperazine-1-sulfonyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzamide

• ChemBase ID: 561425
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(C(=O)NC(Cn2ncnc2)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)S(=O)(=O)N1CCNCC1)Cn1cncn1
• InChI: InChI=1S/C16H22N6O3S/c1-13(10-21-12-18-11-19-21)20-16(23)14-3-2-4-15(9-14)26(24,25)22-7-5-17-6-8-22/h2-4,9,11-13,17H,5-8,10H2,1H3,(H,20,23)
• InChIKey: GRGWBPOZYALJCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazine-1-sulfonyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 3-(piperazine-1-sulfonyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
• Synonyms: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-3-(piperazin-1-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.094131
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.13723
• LogD (pH = 7.4): -0.67394084
• Log P: -0.47534698
• Molar Refractivity: 109.3251 cm^3
• Polarizability: 37.719788 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.27
• LOG S: -3.04
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 5