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

• ChemBase ID: 378062
• Molecular Formular: C17H25N5O3S2
• Molecular Mass: 411.5421
• Monoisotopic Mass: 411.13988169
• SMILES: S(=O)(=O)(c1sccc1)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)c1cccs1)CC
• InChI: InChI=1S/C17H25N5O3S2/c1-3-21(4-2)17(23)15-12-22(20-18-15)14-9-7-13(8-10-14)19-27(24,25)16-6-5-11-26-16/h5-6,11-14,19H,3-4,7-10H2,1-2H3/t13-,14+
• InChIKey: ZBSGPBXKKGIKKT-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.0982084
• Molar Refractivity: 115.1161 cm^3
• Polarizability: 40.382046 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.789305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0980105
• LogD (pH = 7.4): 2.082856

供应商提供(Chembridge)

• Log P: 2.65
• LOG S: -4.16
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 1