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

• ChemBase ID: 711499
• Molecular Formular: C16H17ClN6O
• Molecular Mass: 344.79878
• Monoisotopic Mass: 344.11523687
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCn1ccnc1C
• InChI: InChI=1S/C16H17ClN6O/c1-12-18-6-8-22(12)9-7-19-16(24)15-11-23(21-20-15)10-13-4-2-3-5-14(13)17/h2-6,8,11H,7,9-10H2,1H3,(H,19,24)
• InChIKey: WBQVRLJVIGZMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.702302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82720774
• LogD (pH = 7.4): 1.5975147
• Log P: 1.8389062
• Molar Refractivity: 102.7201 cm^3
• Polarizability: 34.23718 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.43
• LOG S: -4.67
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6