N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazole-2-carboxamide

• ChemBase ID: 486720
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n1(c(nnc1)CNC(=O)c1ncc[nH]1)C1CCCCC1
• Canonical SMILES: O=C(c1ncc[nH]1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C13H18N6O/c20-13(12-14-6-7-15-12)16-8-11-18-17-9-19(11)10-4-2-1-3-5-10/h6-7,9-10H,1-5,8H2,(H,14,15)(H,16,20)
• InChIKey: AXLLTWYRYUTHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1H-imidazole-2-carboxamide
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.856191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0457936
• LogD (pH = 7.4): 0.046808645
• Log P: 0.048301525
• Molar Refractivity: 75.4866 cm^3
• Polarizability: 27.648499 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -1.82
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4