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

• ChemBase ID: 458191
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(C(=O)NCCCn2ncnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCNCC1)NCCCn1cncn1
• InChI: InChI=1S/C16H22N6O3S/c23-16(19-5-2-8-21-13-18-12-20-21)14-3-1-4-15(11-14)26(24,25)22-9-6-17-7-10-22/h1,3-4,11-13,17H,2,5-10H2,(H,19,23)
• InChIKey: AGXAZZFJQNRKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010808
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4938521
• LogD (pH = 7.4): -1.0305562
• Log P: -0.8319622
• Molar Refractivity: 109.7717 cm^3
• Polarizability: 37.719883 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.4
• LOG S: -2.93
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 6