5-(5-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 564439
• Molecular Formular: C18H11ClFN7O
• Molecular Mass: 395.7776432
• Monoisotopic Mass: 395.06976391
• SMILES: n1c(c2nnn(c2)Cc2c(cc(cc2)F)Cl)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H11ClFN7O/c19-13-6-12(20)3-1-11(13)7-27-8-16(24-26-27)18-23-17(25-28-18)10-2-4-14-15(5-10)22-9-21-14/h1-6,8-9H,7H2,(H,21,22)
• InChIKey: KFHKYDSWWIMNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(5-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole
• Synonyms: 5-{5-[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.502999
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9058971
• LogD (pH = 7.4): 4.155673
• Log P: 4.160421
• Molar Refractivity: 132.6195 cm^3
• Polarizability: 39.185986 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.69
• LOG S: -4.38
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 4