2-(2-butyl-1H-imidazol-4-yl)-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazole

• ChemBase ID: 370048
• Molecular Formular: C17H24N6
• Molecular Mass: 312.41266
• Monoisotopic Mass: 312.2062448
• SMILES: c1(c2n(ccn2)C(CCn2nccc2)C)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1C(CCn1cccn1)C
• InChI: InChI=1S/C17H24N6/c1-3-4-6-16-19-13-15(21-16)17-18-9-12-23(17)14(2)7-11-22-10-5-8-20-22/h5,8-10,12-14H,3-4,6-7,11H2,1-2H3,(H,19,21)
• InChIKey: RAMFEXFXGWFBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-butyl-1H-imidazol-4-yl)-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazole
• IUPAC Traditional name: 2-(2-butyl-1H-imidazol-4-yl)-1-[4-(pyrazol-1-yl)butan-2-yl]imidazole
• Synonyms: 2'-butyl-1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.685612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4433737
• LogD (pH = 7.4): 2.782722
• Log P: 2.7894561
• Molar Refractivity: 112.1401 cm^3
• Polarizability: 35.128807 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.42
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 8