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

• ChemBase ID: 387856
• Molecular Formular: C19H15N7O
• Molecular Mass: 357.3687
• Monoisotopic Mass: 357.13380814
• SMILES: n1c(c2nnn(c2)Cc2c(C)cccc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: Cc1ccccc1Cn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H15N7O/c1-12-4-2-3-5-14(12)9-26-10-17(23-25-26)19-22-18(24-27-19)13-6-7-15-16(8-13)21-11-20-15/h2-8,10-11H,9H2,1H3,(H,20,21)
• InChIKey: QGDQACLABFERSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-{1-[(2-methylphenyl)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-methylphenyl)methyl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole
• Synonyms: 5-{5-[1-(2-methylbenzyl)-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): 3.6945453
• LogD (pH = 7.4): 3.944321
• Log P: 3.9490688
• Molar Refractivity: 132.6395 cm^3
• Polarizability: 39.39595 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: 2.95
• LOG S: -4.33
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 4