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

• ChemBase ID: 787612
• Molecular Formular: C15H21N7O2
• Molecular Mass: 331.37294
• Monoisotopic Mass: 331.17567295
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(on1)C1CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C15H21N7O2/c16-10-3-5-11(6-4-10)22-8-12(19-21-22)14(23)17-7-13-18-15(24-20-13)9-1-2-9/h8-11H,1-7,16H2,(H,17,23)/t10-,11+
• InChIKey: MLCLFQSNRMGQAN-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.387379
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.805948
• LogD (pH = 7.4): -2.4224634
• Log P: 0.14623196
• Molar Refractivity: 97.842 cm^3
• Polarizability: 32.250805 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: -1.67
• LOG S: -1.5
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 5