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

• ChemBase ID: 368138
• Molecular Formular: C15H17ClN4O3
• Molecular Mass: 336.77348
• Monoisotopic Mass: 336.0989181
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCC1COCCO1
• InChI: InChI=1S/C15H17ClN4O3/c16-13-4-2-1-3-11(13)8-20-9-14(18-19-20)15(21)17-7-12-10-22-5-6-23-12/h1-4,9,12H,5-8,10H2,(H,17,21)
• InChIKey: PMJNABNICQBEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.688213
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6032052
• LogD (pH = 7.4): 1.6031858
• Log P: 1.6032057
• Molar Refractivity: 96.1271 cm^3
• Polarizability: 32.30444 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.92
• LOG S: -3.2
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5