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

• ChemBase ID: 452671
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: c1(c2nc3c([nH]2)ccc(c3C)C)nnn(c1)C1CCNCC1
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C16H20N6/c1-10-3-4-13-15(11(10)2)19-16(18-13)14-9-22(21-20-14)12-5-7-17-8-6-12/h3-4,9,12,17H,5-8H2,1-2H3,(H,18,19)
• InChIKey: GFDMSXIRGKRJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.749242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8773594
• LogD (pH = 7.4): -0.2214603
• Log P: 1.9428056
• Molar Refractivity: 107.1973 cm^3
• Polarizability: 34.329647 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: 1.76
• LOG S: -1.86
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 2