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

• ChemBase ID: 599147
• Molecular Formular: C14H14F2N6
• Molecular Mass: 304.2979664
• Monoisotopic Mass: 304.12480092
• SMILES: n1c(c2nnn(c2)C2CCNCC2)[nH]c2c1c(cc(c2)F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)[nH]c(n2)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C14H14F2N6/c15-8-5-10(16)13-11(6-8)18-14(19-13)12-7-22(21-20-12)9-1-3-17-4-2-9/h5-7,9,17H,1-4H2,(H,18,19)
• InChIKey: JPWWEBJPJMQQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5786053
• LogD (pH = 7.4): -0.9667319
• Log P: 0.71652675
• Molar Refractivity: 97.5477 cm^3
• Polarizability: 30.139036 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: 0.83
• LOG S: -1.12
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 2