2-tert-butyl-1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazole

• ChemBase ID: 713459
• Molecular Formular: C13H20N4
• Molecular Mass: 232.3247
• Monoisotopic Mass: 232.16879666
• SMILES: c1(n(ccn1)CCCn1cncc1)C(C)(C)C
• Canonical SMILES: CC(c1nccn1CCCn1cncc1)(C)C
• InChI: InChI=1S/C13H20N4/c1-13(2,3)12-15-6-10-17(12)8-4-7-16-9-5-14-11-16/h5-6,9-11H,4,7-8H2,1-3H3
• InChIKey: RVJOCDVCDHRPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazole
• IUPAC Traditional name: 2-tert-butyl-1-[3-(imidazol-1-yl)propyl]imidazole
• Synonyms: 2-tert-butyl-1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49188766
• LogD (pH = 7.4): 1.7742144
• Log P: 1.9679396
• Molar Refractivity: 68.8585 cm^3
• Polarizability: 26.200045 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.2
• LOG S: -1.92
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5