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

• ChemBase ID: 456277
• Molecular Formular: C16H19N7O2S
• Molecular Mass: 373.43276
• Monoisotopic Mass: 373.13209388
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(on1)c1sccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C16H19N7O2S/c17-10-3-5-11(6-4-10)23-9-12(20-22-23)15(24)18-8-14-19-16(25-21-14)13-2-1-7-26-13/h1-2,7,9-11H,3-6,8,17H2,(H,18,24)/t10-,11+
• InChIKey: XWXKZXGMVZHVCJ-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379572
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0381734
• LogD (pH = 7.4): -1.6546454
• Log P: 0.9116001
• Molar Refractivity: 117.9936 cm^3
• Polarizability: 36.475307 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: 0.15
• LOG S: -3.36
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 5