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

• ChemBase ID: 379377
• Molecular Formular: C17H22FN5O3S
• Molecular Mass: 395.4516832
• Monoisotopic Mass: 395.14273881
• SMILES: S(=O)(=O)(N1CC(n2nnc(c2)C(=O)NC(C)C)CCC1)c1cc(F)ccc1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)S(=O)(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C17H22FN5O3S/c1-12(2)19-17(24)16-11-23(21-20-16)14-6-4-8-22(10-14)27(25,26)15-7-3-5-13(18)9-15/h3,5,7,9,11-12,14H,4,6,8,10H2,1-2H3,(H,19,24)
• InChIKey: WAINKRJSYXSYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-fluorobenzenesulfonyl)piperidin-3-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(3-fluorobenzenesulfonyl)piperidin-3-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[(3-fluorophenyl)sulfonyl]-3-piperidinyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.84098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7171496
• LogD (pH = 7.4): 1.717136
• Log P: 1.71715
• Molar Refractivity: 109.5568 cm^3
• Polarizability: 37.7866 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: 2.64
• LOG S: -4.71
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3