1-[(2-chlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 407145
• Molecular Formular: C15H19ClN4O2
• Molecular Mass: 322.78996
• Monoisotopic Mass: 322.11965355
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1nnn(c1)Cc1ccccc1Cl)(C)C
• InChI: InChI=1S/C15H19ClN4O2/c1-15(2,10-21)9-17-14(22)13-8-20(19-18-13)7-11-5-3-4-6-12(11)16/h3-6,8,21H,7,9-10H2,1-2H3,(H,17,22)
• InChIKey: REXQDLNOFPFTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.714607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1504471
• LogD (pH = 7.4): 2.1504288
• Log P: 2.1504474
• Molar Refractivity: 96.2559 cm^3
• Polarizability: 32.210724 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -3.63
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6