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

• ChemBase ID: 865548
• Molecular Formular: C21H23ClN4O
• Molecular Mass: 382.88652
• Monoisotopic Mass: 382.15603906
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1nnn(c1)Cc1ccccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C21H23ClN4O/c1-2-3-13-25(14-17-9-5-4-6-10-17)21(27)20-16-26(24-23-20)15-18-11-7-8-12-19(18)22/h4-12,16H,2-3,13-15H2,1H3
• InChIKey: MFJHZUHOAIDGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0809627
• LogD (pH = 7.4): 5.0809627
• Log P: 5.0809627
• Molar Refractivity: 119.7218 cm^3
• Polarizability: 41.122326 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.65
• LOG S: -5.04
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6