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

• ChemBase ID: 533633
• Molecular Formular: C15H23N7O2
• Molecular Mass: 333.38882
• Monoisotopic Mass: 333.19132301
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)Cc1noc(n1)C
• InChI: InChI=1S/C15H23N7O2/c1-3-21(9-14-17-10(2)24-19-14)15(23)13-8-22(20-18-13)12-6-4-11(16)5-7-12/h8,11-12H,3-7,9,16H2,1-2H3/t11-,12+
• InChIKey: NBPCVXIYRWHOOL-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9358413
• LogD (pH = 7.4): -2.5544713
• Log P: 0.26907894
• Molar Refractivity: 100.0881 cm^3
• Polarizability: 32.960968 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.54
• LOG S: -1.63
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 5