N-(propan-2-yl)-1-[(1s,4s)-4-(4-phenylbenzenesulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 747091
• Molecular Formular: C24H29N5O3S
• Molecular Mass: 467.58376
• Monoisotopic Mass: 467.19911081
• SMILES: S(=O)(=O)(N[C@@H]1CC[C@H](n2nnc(c2)C(=O)NC(C)C)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H29N5O3S/c1-17(2)25-24(30)23-16-29(28-26-23)21-12-10-20(11-13-21)27-33(31,32)22-14-8-19(9-15-22)18-6-4-3-5-7-18/h3-9,14-17,20-21,27H,10-13H2,1-2H3,(H,25,30)/t20-,21+
• InChIKey: IVLMAWUQUDHOGI-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-[(1s,4s)-4-(4-phenylbenzenesulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-[(1s,4s)-4-(4-phenylbenzenesulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{cis-4-[(4-biphenylylsulfonyl)amino]cyclohexyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.170376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6350784
• LogD (pH = 7.4): 3.6344345
• Log P: 3.6350868
• Molar Refractivity: 138.7601 cm^3
• Polarizability: 50.677338 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.66
• LOG S: -6.39
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5