N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 455764
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(on1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N7O2/c19-13-6-8-14(9-7-13)25-11-15(22-24-25)17(26)20-10-16-21-18(27-23-16)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10,19H2,(H,20,26)/t13-,14+
• InChIKey: BKXDSALZJNASTC-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.383869
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.677805
• LogD (pH = 7.4): -1.294301
• Log P: 1.2732978
• Molar Refractivity: 121.1037 cm^3
• Polarizability: 37.726673 Å^3
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.54
• LOG S: -2.34
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 5