5,6-difluoro-2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 421109
• Molecular Formular: C14H14F2N6
• Molecular Mass: 304.2979664
• Monoisotopic Mass: 304.12480092
• SMILES: c1(c2nc3c([nH]2)cc(c(c3)F)F)nnn(c1)C1CCNCC1
• Canonical SMILES: Fc1cc2[nH]c(nc2cc1F)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C14H14F2N6/c15-9-5-11-12(6-10(9)16)19-14(18-11)13-7-22(21-20-13)8-1-3-17-4-2-8/h5-8,17H,1-4H2,(H,18,19)
• InChIKey: MAYWWJOEAIDREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-difluoro-2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole
• Synonyms: 5,6-difluoro-2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.533923
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5911756
• LogD (pH = 7.4): -0.964375
• Log P: 0.8814981
• Molar Refractivity: 97.5477 cm^3
• Polarizability: 30.130728 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -1.39
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 2