2-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}-1H-1,3-benzodiazole

• ChemBase ID: 323842
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c1(nc2c([nH]1)cccc2)N1CCN(Cc2nnn(c2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCN(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N7/c1-2-6-17(7-3-1)27-15-16(23-24-27)14-25-10-12-26(13-11-25)20-21-18-8-4-5-9-19(18)22-20/h1-9,15H,10-14H2,(H,21,22)
• InChIKey: XKGZXUWYZOSPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{4-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1-piperazinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.284816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1634314
• LogD (pH = 7.4): 3.3648198
• Log P: 3.409805
• Molar Refractivity: 105.7296 cm^3
• Polarizability: 41.604004 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -2.64
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 4