5-tert-butyl-2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 425230
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: c1(c2nc3c([nH]2)ccc(c3)C(C)(C)C)nnn(c1)C1CCNCC1
• Canonical SMILES: CC(c1ccc2c(c1)nc([nH]2)c1nnn(c1)C1CCNCC1)(C)C
• InChI: InChI=1S/C18H24N6/c1-18(2,3)12-4-5-14-15(10-12)21-17(20-14)16-11-24(23-22-16)13-6-8-19-9-7-13/h4-5,10-11,13,19H,6-9H2,1-3H3,(H,20,21)
• InChIKey: IPVRZNLABVJWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-tert-butyl-2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole
• Synonyms: 5-tert-butyl-2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.803425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33414945
• LogD (pH = 7.4): 0.29653186
• Log P: 2.3217444
• Molar Refractivity: 115.7808 cm^3
• Polarizability: 38.099915 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -2.72
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3