2-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-1H-imidazole

• ChemBase ID: 389007
• Molecular Formular: C14H21N3
• Molecular Mass: 231.33664
• Monoisotopic Mass: 231.17354769
• SMILES: N1(C(CC=C)(CC=C)CCC1)Cc1ncc[nH]1
• Canonical SMILES: C=CCC1(CC=C)CCCN1Cc1ncc[nH]1
• InChI: InChI=1S/C14H21N3/c1-3-6-14(7-4-2)8-5-11-17(14)12-13-15-9-10-16-13/h3-4,9-10H,1-2,5-8,11-12H2,(H,15,16)
• InChIKey: WYQRUTIGWZSXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-1H-imidazole
• Synonyms: 2-[(2,2-diallylpyrrolidin-1-yl)methyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7340508
• LogD (pH = 7.4): 0.8329378
• Log P: 2.2984943
• Molar Refractivity: 71.8187 cm^3
• Polarizability: 27.737701 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.62
• LOG S: -2.12
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6