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

• ChemBase ID: 665736
• Molecular Formular: C13H19N7O2
• Molecular Mass: 305.33566
• Monoisotopic Mass: 305.16002288
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1nc(on1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C13H19N7O2/c1-8-16-12(18-22-8)6-15-13(21)11-7-20(19-17-11)10-4-2-9(14)3-5-10/h7,9-10H,2-6,14H2,1H3,(H,15,21)/t9-,10+
• InChIKey: PPXAWIUIOJTSFI-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.389273
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5211456
• LogD (pH = 7.4): -3.1376712
• Log P: -0.5683873
• Molar Refractivity: 90.4428 cm^3
• Polarizability: 29.31128 Å^3
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.64
• LOG S: -1.34
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 4