5-[5-(1-cycloheptyl-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 581730
• Molecular Formular: C18H19N7O
• Molecular Mass: 349.38976
• Monoisotopic Mass: 349.16510826
• SMILES: c1(c2nc(no2)c2cc3nc[nH]c3cc2)nnn(c1)C1CCCCCC1
• Canonical SMILES: C1CCCC(CC1)n1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H19N7O/c1-2-4-6-13(5-3-1)25-10-16(22-24-25)18-21-17(23-26-18)12-7-8-14-15(9-12)20-11-19-14/h7-11,13H,1-6H2,(H,19,20)
• InChIKey: BMBLNSZYRDUZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(1-cycloheptyl-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[5-(1-cycloheptyl-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• Synonyms: 5-[5-(1-cycloheptyl-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): 3.585638
• LogD (pH = 7.4): 3.8354137
• Log P: 3.8401616
• Molar Refractivity: 128.6009 cm^3
• Polarizability: 38.354176 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.33
• LOG S: -4.59
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 3