5-tert-butyl-2-(pyridin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 866206
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: c1(nc2c([nH]1)ccc(c2)C(C)(C)C)c1cnccc1
• Canonical SMILES: CC(c1ccc2c(c1)nc([nH]2)c1cccnc1)(C)C
• InChI: InChI=1S/C16H17N3/c1-16(2,3)12-6-7-13-14(9-12)19-15(18-13)11-5-4-8-17-10-11/h4-10H,1-3H3,(H,18,19)
• InChIKey: XBZHTCMDHCFKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-(pyridin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-tert-butyl-2-(pyridin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 5-tert-butyl-2-pyridin-3-yl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4288645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4210474
• LogD (pH = 7.4): 3.608603
• Log P: 3.611658
• Molar Refractivity: 86.5791 cm^3
• Polarizability: 31.413202 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.15
• LOG S: -4.58
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2