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

• ChemBase ID: 698673
• Molecular Formular: C20H19ClN6O
• Molecular Mass: 394.85746
• Monoisotopic Mass: 394.13088694
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19ClN6O/c1-26(11-10-19-22-16-8-4-5-9-17(16)23-19)20(28)18-13-27(25-24-18)12-14-6-2-3-7-15(14)21/h2-9,13H,10-12H2,1H3,(H,22,23)
• InChIKey: BGXZZCOTZPPSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1268735
• LogD (pH = 7.4): 3.349657
• Log P: 3.353501
• Molar Refractivity: 118.7851 cm^3
• Polarizability: 41.757427 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -4.97
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6