1-[(2-chlorophenyl)methyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 632928
• Molecular Formular: C16H18ClN7O
• Molecular Mass: 359.81342
• Monoisotopic Mass: 359.12613591
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H18ClN7O/c1-2-7-23-11-19-21-15(23)8-18-16(25)14-10-24(22-20-14)9-12-5-3-4-6-13(12)17/h3-6,10-11H,2,7-9H2,1H3,(H,18,25)
• InChIKey: ZRQJLFCECIHMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.545233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6305199
• LogD (pH = 7.4): 1.6306098
• Log P: 1.6306388
• Molar Refractivity: 107.6188 cm^3
• Polarizability: 35.222557 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.68
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7