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

• ChemBase ID: 673084
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H27N7O2/c19-13-5-7-14(8-6-13)25-11-15(22-24-25)17(26)20-10-9-16-21-18(27-23-16)12-3-1-2-4-12/h11-14H,1-10,19H2,(H,20,26)/t13-,14+
• InChIKey: FEUPKRFQRKEVTR-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.742427
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7747289
• LogD (pH = 7.4): -1.3924873
• Log P: 1.2550606
• Molar Refractivity: 111.7434 cm^3
• Polarizability: 37.73474 Å^3
• Polar Surface Area: 124.75 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: 0.02
• LOG S: -3.25
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 6