1-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 507577
• Molecular Formular: C16H24N6O4S
• Molecular Mass: 396.46456
• Monoisotopic Mass: 396.15797428
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(n2nnc(c2)C(=O)NC(C)C)CCC1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)S(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C16H24N6O4S/c1-10(2)17-16(23)14-9-22(20-18-14)13-6-5-7-21(8-13)27(24,25)15-11(3)19-26-12(15)4/h9-10,13H,5-8H2,1-4H3,(H,17,23)
• InChIKey: QJFUIKODRNADMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.84098
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.26992247
• LogD (pH = 7.4): 0.26991093
• Log P: 0.2699249
• Molar Refractivity: 110.5236 cm^3
• Polarizability: 37.69146 Å^3
• Polar Surface Area: 123.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 1.29
• LOG S: -3.94
• Polar Surface Area: 123.22 Å^2
• Rotatable Bonds: 3