1-[(4-chlorophenyl)methyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 835866
• Molecular Formular: C20H16ClN5OS
• Molecular Mass: 409.89194
• Monoisotopic Mass: 409.07640884
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C20H16ClN5OS/c21-16-8-6-14(7-9-16)11-26-12-17(24-25-26)20(27)22-10-18-19(23-13-28-18)15-4-2-1-3-5-15/h1-9,12-13H,10-11H2,(H,22,27)
• InChIKey: ALGPDWCAMWTZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-chlorobenzyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.48936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3576646
• LogD (pH = 7.4): 4.3576636
• Log P: 4.3576956
• Molar Refractivity: 120.7082 cm^3
• Polarizability: 42.480843 Å^3
• Polar Surface Area: 72.7 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: 3.31
• LOG S: -7.12
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6