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

• ChemBase ID: 340943
• Molecular Formular: C17H16FN5O
• Molecular Mass: 325.3402432
• Monoisotopic Mass: 325.13388838
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCCc1cccnc1
• InChI: InChI=1S/C17H16FN5O/c18-15-6-2-1-5-14(15)11-23-12-16(21-22-23)17(24)20-9-7-13-4-3-8-19-10-13/h1-6,8,10,12H,7,9,11H2,(H,20,24)
• InChIKey: OGBKJMZSCNOKIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.718463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.052142
• LogD (pH = 7.4): 2.1417096
• Log P: 2.1430337
• Molar Refractivity: 98.9612 cm^3
• Polarizability: 32.53267 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: 1.23
• LOG S: -4.46
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6