N-benzyl-1-cyclohexyl-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 430379
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-12-11-21(13-15-7-3-1-4-8-15)18(24)17-14-22(20-19-17)16-9-5-2-6-10-16/h1,3-4,7-8,14,16,23H,2,5-6,9-13H2
• InChIKey: UGENKSBDTGNXHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-cyclohexyl-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-1-cyclohexyl-N-(2-hydroxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-benzyl-1-cyclohexyl-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5377142
• LogD (pH = 7.4): 2.5377145
• Log P: 2.5377145
• Molar Refractivity: 103.7373 cm^3
• Polarizability: 35.088562 Å^3
• Polar Surface Area: 71.25 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: 2.15
• LOG S: -3.93
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6