1-[(4-fluorophenyl)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 352106
• Molecular Formular: C18H18FN5O
• Molecular Mass: 339.3668232
• Monoisotopic Mass: 339.14953844
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCc1nc(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCc1cccc(n1)C
• InChI: InChI=1S/C18H18FN5O/c1-13-3-2-4-16(21-13)9-10-20-18(25)17-12-24(23-22-17)11-14-5-7-15(19)8-6-14/h2-8,12H,9-11H2,1H3,(H,20,25)
• InChIKey: ORDKUJFSNACIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-fluorobenzyl)-N-[2-(6-methyl-2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.717914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.115306
• LogD (pH = 7.4): 2.3012197
• Log P: 2.3042274
• Molar Refractivity: 102.9749 cm^3
• Polarizability: 34.29043 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: 1.73
• LOG S: -5.45
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6