N-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 455678
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1n(ccn1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c27-20(18-15-26(24-23-18)17-9-5-2-6-10-17)22-13-19-21-11-12-25(19)14-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,15,17H,2,5-6,9-10,13-14H2,(H,22,27)
• InChIKey: XKUUFXGGTGZQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(1-benzylimidazol-2-yl)methyl]-1-cyclohexyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.635257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3920965
• LogD (pH = 7.4): 2.891578
• Log P: 2.906986
• Molar Refractivity: 114.3394 cm^3
• Polarizability: 38.952927 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.51
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6