1-{2-[4-(3,4-difluorobenzenesulfonyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 510365
• Molecular Formular: C18H24F2N6O3S
• Molecular Mass: 442.4833664
• Monoisotopic Mass: 442.1598661
• SMILES: S(=O)(=O)(N1CCN(CC1)CCn1nnc(c1)C(=O)NC(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)S(=O)(=O)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H24F2N6O3S/c1-13(2)21-18(27)17-12-25(23-22-17)8-5-24-6-9-26(10-7-24)30(28,29)14-3-4-15(19)16(20)11-14/h3-4,11-13H,5-10H2,1-2H3,(H,21,27)
• InChIKey: CNUVSNRILWLUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(3,4-difluorobenzenesulfonyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[4-(3,4-difluorobenzenesulfonyl)piperazin-1-yl]ethyl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-{4-[(3,4-difluorophenyl)sulfonyl]-1-piperazinyl}ethyl)-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.848021
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8787987
• LogD (pH = 7.4): 1.2343152
• Log P: 1.2414069
• Molar Refractivity: 118.6121 cm^3
• Polarizability: 40.838936 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.67
• LOG S: -3.6
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 5