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

• ChemBase ID: 680414
• Molecular Formular: C24H28ClN5O
• Molecular Mass: 437.96502
• Monoisotopic Mass: 437.19823822
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C24H28ClN5O/c25-21-13-7-6-12-20(21)17-30-18-22(27-28-30)24(31)26-16-23(19-10-4-3-5-11-19)29-14-8-1-2-9-15-29/h3-7,10-13,18,23H,1-2,8-9,14-17H2,(H,26,31)
• InChIKey: ANRTUSAJMLPCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.698459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9824113
• LogD (pH = 7.4): 3.7220507
• Log P: 4.906734
• Molar Refractivity: 135.3838 cm^3
• Polarizability: 47.444324 Å^3
• Polar Surface Area: 63.05 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: 4.89
• LOG S: -4.46
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7