4-fluoro-N-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide

• ChemBase ID: 715278
• Molecular Formular: C15H13FN6O
• Molecular Mass: 312.3017232
• Monoisotopic Mass: 312.11348729
• SMILES: c1(nnn(c1)CCNC(=O)c1ccc(cc1)F)c1cncnc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C15H13FN6O/c16-13-3-1-11(2-4-13)15(23)19-5-6-22-9-14(20-21-22)12-7-17-10-18-8-12/h1-4,7-10H,5-6H2,(H,19,23)
• InChIKey: WVHCRTIYBDYRPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide
• IUPAC Traditional name: 4-fluoro-N-{2-[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]ethyl}benzamide
• Synonyms: 4-fluoro-N-[2-(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.744589
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1485286
• LogD (pH = 7.4): 1.1485344
• Log P: 1.1485345
• Molar Refractivity: 93.0274 cm^3
• Polarizability: 31.228851 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.7
• LOG S: -2.08
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5