1-[1-(benzenesulfonyl)piperidin-3-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 327044
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(N1CC(n2nnc(c2)C(=O)NC(C)C)CCC1)c1ccccc1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C17H23N5O3S/c1-13(2)18-17(23)16-12-22(20-19-16)14-7-6-10-21(11-14)26(24,25)15-8-4-3-5-9-15/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3,(H,18,23)
• InChIKey: WXDBOWWIXCMGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(benzenesulfonyl)piperidin-3-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(benzenesulfonyl)piperidin-3-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-[1-(phenylsulfonyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.84098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5744478
• LogD (pH = 7.4): 1.574434
• Log P: 1.574448
• Molar Refractivity: 109.3404 cm^3
• Polarizability: 38.03813 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.5
• LOG S: -4.45
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3