N,N-diethyl-1-[(1s,4s)-4-(2,2-dimethylpropanamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 563383
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)C(C)(C)C)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C(C)(C)C)CC
• InChI: InChI=1S/C18H31N5O2/c1-6-22(7-2)16(24)15-12-23(21-20-15)14-10-8-13(9-11-14)19-17(25)18(3,4)5/h12-14H,6-11H2,1-5H3,(H,19,25)/t13-,14+
• InChIKey: IHKYEKHDIVIHRO-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[(1s,4s)-4-(2,2-dimethylpropanamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[(1s,4s)-4-(2,2-dimethylpropanamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{cis-4-[(2,2-dimethylpropanoyl)amino]cyclohexyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3417413
• LogD (pH = 7.4): 2.3417418
• Log P: 2.341742
• Molar Refractivity: 108.8028 cm^3
• Polarizability: 37.153145 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.78
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4