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

• ChemBase ID: 723206
• Molecular Formular: C15H19ClN4O3
• Molecular Mass: 338.78936
• Monoisotopic Mass: 338.11456817
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCC(O)COCC
• Canonical SMILES: CCOCC(CNC(=O)c1nnn(c1)Cc1ccc(cc1)Cl)O
• InChI: InChI=1S/C15H19ClN4O3/c1-2-23-10-13(21)7-17-15(22)14-9-20(19-18-14)8-11-3-5-12(16)6-4-11/h3-6,9,13,21H,2,7-8,10H2,1H3,(H,17,22)
• InChIKey: CIVKQUWUXQFNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.686698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4884117
• LogD (pH = 7.4): 1.4883921
• Log P: 1.488412
• Molar Refractivity: 98.0935 cm^3
• Polarizability: 32.940205 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.97
• LOG S: -4.27
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6