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

• ChemBase ID: 492855
• Molecular Formular: C22H15N7O
• Molecular Mass: 393.4008
• Monoisotopic Mass: 393.13380814
• SMILES: n1c(c2nnn(c2)Cc2c3c(ccc2)cccc3)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: c1cc2ccccc2c(c1)Cn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C22H15N7O/c1-2-7-17-14(4-1)5-3-6-16(17)11-29-12-20(26-28-29)22-25-21(27-30-22)15-8-9-18-19(10-15)24-13-23-18/h1-10,12-13H,11H2,(H,23,24)
• InChIKey: GGUIPUCHJMJTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-{5-[1-(naphthalen-1-ylmethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• Synonyms: 5-{5-[1-(1-naphthylmethyl)-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): 4.195608
• LogD (pH = 7.4): 4.445384
• Log P: 4.450132
• Molar Refractivity: 144.0485 cm^3
• Polarizability: 45.176956 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: 3.72
• LOG S: -6.36
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 4