3-{1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}phenol

• ChemBase ID: 687634
• Molecular Formular: C18H16FN5O
• Molecular Mass: 337.3509432
• Monoisotopic Mass: 337.13388838
• SMILES: n1nn(cc1c1cc(O)ccc1)CCCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCn1nnc(c1)c1cccc(c1)O
• InChI: InChI=1S/C18H16FN5O/c19-13-6-7-15-16(10-13)21-18(20-15)5-2-8-24-11-17(22-23-24)12-3-1-4-14(25)9-12/h1,3-4,6-7,9-11,25H,2,5,8H2,(H,20,21)
• InChIKey: ATRCCVCEMXILLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5178585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8113723
• LogD (pH = 7.4): 3.47436
• Log P: 3.502014
• Molar Refractivity: 102.5844 cm^3
• Polarizability: 36.739353 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -3.35
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5