2-{1-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase ID: 481473
• Molecular Formular: C18H14FN5O2
• Molecular Mass: 351.3344632
• Monoisotopic Mass: 351.11315293
• SMILES: c1(nnn(c1)CCc1nc2c([nH]1)cc(cc2)F)c1c(C(=O)O)cccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CCn1nnc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H14FN5O2/c19-11-5-6-14-15(9-11)21-17(20-14)7-8-24-10-16(22-23-24)12-3-1-2-4-13(12)18(25)26/h1-6,9-10H,7-8H2,(H,20,21)(H,25,26)
• InChIKey: FPSBYLXNYACHPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-1,2,3-triazol-4-yl}benzoic acid
• Synonyms: 2-{1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.296008
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4519178
• LogD (pH = 7.4): 0.33020887
• Log P: 1.5167571
• Molar Refractivity: 103.1047 cm^3
• Polarizability: 36.629135 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.18
• LOG S: -3.62
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5