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

• ChemBase ID: 540030
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1nnn(c1)CC1CCCCC1)C
• InChI: InChI=1S/C16H24N6O/c1-12-8-17-15(18-12)11-21(2)16(23)14-10-22(20-19-14)9-13-6-4-3-5-7-13/h8,10,13H,3-7,9,11H2,1-2H3,(H,17,18)
• InChIKey: PAYLCGHNZGGLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0006031
• LogD (pH = 7.4): 1.609692
• Log P: 1.6288958
• Molar Refractivity: 99.0491 cm^3
• Polarizability: 33.069523 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -4.01
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5