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

• ChemBase ID: 574700
• Molecular Formular: C20H19FN6O
• Molecular Mass: 378.4028632
• Monoisotopic Mass: 378.16043748
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1nnn(c1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H19FN6O/c1-13-7-8-16-17(9-13)23-19(22-16)12-26(2)20(28)18-11-27(25-24-18)10-14-5-3-4-6-15(14)21/h3-9,11H,10,12H2,1-2H3,(H,22,23)
• InChIKey: JCNSEADKGGSNFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.739434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.896684
• LogD (pH = 7.4): 3.1636567
• Log P: 3.168567
• Molar Refractivity: 114.5385 cm^3
• Polarizability: 39.471394 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.25
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5