3-(5-{2-[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase ID: 744234
• Molecular Formular: C17H13ClFN7
• Molecular Mass: 369.7834232
• Monoisotopic Mass: 369.09049935
• SMILES: n1c(n[nH]c1CCn1nnc(c1)c1cc(c(cc1)F)Cl)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1Cl)c1nnn(c1)CCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H13ClFN7/c18-13-8-11(3-4-14(13)19)15-10-26(25-22-15)7-5-16-21-17(24-23-16)12-2-1-6-20-9-12/h1-4,6,8-10H,5,7H2,(H,21,23,24)
• InChIKey: DUOXDNBAUNQVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{2-[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC Traditional name: 3-(5-{2-[4-(3-chloro-4-fluorophenyl)-1,2,3-triazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• Synonyms: 3-(5-{2-[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.435465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4297924
• LogD (pH = 7.4): 3.4327838
• Log P: 3.436743
• Molar Refractivity: 117.8585 cm^3
• Polarizability: 37.202957 Å^3
• Polar Surface Area: 85.17 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: 2.71
• LOG S: -4.21
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5