4-(benzenesulfonyl)-N-(1-propyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

• ChemBase ID: 860577
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2ncn(n2)CCC)CC1)c1ccccc1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H22N6O3S/c1-2-8-21-13-17-15(19-21)18-16(23)20-9-11-22(12-10-20)26(24,25)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,18,19,23)
• InChIKey: AAAYEJVXVMYKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)-N-(1-propyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(benzenesulfonyl)-N-(1-propyl-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• Synonyms: 4-(phenylsulfonyl)-N-(1-propyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.639458
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.307798
• LogD (pH = 7.4): 1.3077747
• Log P: 1.3077984
• Molar Refractivity: 110.7585 cm^3
• Polarizability: 37.474316 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -3.81
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 4