N,N-diethyl-1-[(1s,4s)-4-(dimethyl-1,2-oxazole-4-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 611146
• Molecular Formular: C18H28N6O4S
• Molecular Mass: 424.51772
• Monoisotopic Mass: 424.18927441
• SMILES: S(=O)(=O)(c1c(onc1C)C)N[C@@H]1CC[C@H](n2nnc(c2)C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1c(C)noc1C)CC
• InChI: InChI=1S/C18H28N6O4S/c1-5-23(6-2)18(25)16-11-24(22-19-16)15-9-7-14(8-10-15)21-29(26,27)17-12(3)20-28-13(17)4/h11,14-15,21H,5-10H2,1-4H3/t14-,15+
• InChIKey: YMKFZTYAZOYMSA-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[(1s,4s)-4-(dimethyl-1,2-oxazole-4-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[(1s,4s)-4-(dimethyl-1,2-oxazole-4-sulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-{[(3,5-dimethyl-4-isoxazolyl)sulfonyl]amino}cyclohexyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.34933
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8467011
• LogD (pH = 7.4): 0.80652624
• Log P: 0.8472473
• Molar Refractivity: 120.0336 cm^3
• Polarizability: 41.262318 Å^3
• Polar Surface Area: 123.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 2.36
• LOG S: -3.84
• Polar Surface Area: 123.22 Å^2
• Rotatable Bonds: 4