1-[(4-fluorophenyl)methyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 349742
• Molecular Formular: C14H14FN7OS
• Molecular Mass: 347.3706632
• Monoisotopic Mass: 347.09645732
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H14FN7OS/c15-11-3-1-10(2-4-11)8-22-9-12(18-21-22)14(23)16-5-6-24-13-7-17-20-19-13/h1-4,7,9H,5-6,8H2,(H,16,23)(H,17,19,20)
• InChIKey: MWCRWZUPHJIAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-fluorobenzyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563847
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5267794
• LogD (pH = 7.4): 1.3108495
• Log P: 1.5304235
• Molar Refractivity: 100.0993 cm^3
• Polarizability: 32.527348 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.94
• LOG S: -4.62
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 7