2-{2-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 402530
• Molecular Formular: C17H19N7
• Molecular Mass: 321.37966
• Monoisotopic Mass: 321.17019364
• SMILES: c1(nnn(c1)CCc1nc2c([nH]1)cccc2)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nnn(c1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N7/c1-2-9-23-11-8-18-17(23)15-12-24(22-21-15)10-7-16-19-13-5-3-4-6-14(13)20-16/h3-6,8,11-12H,2,7,9-10H2,1H3,(H,19,20)
• InChIKey: JKJMEFJCDQENMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[4-(1-propylimidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole
• Synonyms: 2-{2-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.400747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0870507
• LogD (pH = 7.4): 2.718344
• Log P: 2.7362976
• Molar Refractivity: 112.7216 cm^3
• Polarizability: 36.239994 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -2.87
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6