1-[(4-fluorophenyl)methyl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 854121
• Molecular Formular: C18H19FN6O
• Molecular Mass: 354.3814632
• Monoisotopic Mass: 354.16043748
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C18H19FN6O/c1-13-10-20-7-6-16(13)21-8-9-22-18(26)17-12-25(24-23-17)11-14-2-4-15(19)5-3-14/h2-7,10,12H,8-9,11H2,1H3,(H,20,21)(H,22,26)
• InChIKey: JGCFGWDTTQQVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-fluorobenzyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707673
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9332362
• LogD (pH = 7.4): 0.9855953
• Log P: 1.9178197
• Molar Refractivity: 108.9176 cm^3
• Polarizability: 35.44488 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -2.99
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7