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

• ChemBase ID: 599105
• Molecular Formular: C20H19ClN6O
• Molecular Mass: 394.85746
• Monoisotopic Mass: 394.13088694
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C20H19ClN6O/c1-13-3-8-16-17(9-13)23-19(22-16)12-26(2)20(28)18-11-27(25-24-18)10-14-4-6-15(21)7-5-14/h3-9,11H,10,12H2,1-2H3,(H,22,23)
• InChIKey: IBNUSAVICIYFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.83

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.739434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3580265
• LogD (pH = 7.4): 3.6249993
• Log P: 3.6299098
• Molar Refractivity: 119.1269 cm^3
• Polarizability: 41.67235 Å^3
• Polar Surface Area: 79.7 Å^2