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

• ChemBase ID: 850708
• Molecular Formular: C18H12ClN7O
• Molecular Mass: 377.78718
• Monoisotopic Mass: 377.07918572
• SMILES: n1c(c2nnn(c2)Cc2cc(Cl)ccc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H12ClN7O/c19-13-3-1-2-11(6-13)8-26-9-16(23-25-26)18-22-17(24-27-18)12-4-5-14-15(7-12)21-10-20-14/h1-7,9-10H,8H2,(H,20,21)
• InChIKey: DPHLTBKWOIWCDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(5-{1-[(3-chlorophenyl)methyl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole
• Synonyms: 5-{5-[1-(3-chlorobenzyl)-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): 3.7589264
• LogD (pH = 7.4): 4.0087023
• Log P: 4.01345
• Molar Refractivity: 132.4031 cm^3
• Polarizability: 39.489197 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: 3.08
• LOG S: -4.58
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 4