4-{1-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}-2-methyl-1,3-thiazole

• ChemBase ID: 546083
• Molecular Formular: C12H13N5S
• Molecular Mass: 259.33012
• Monoisotopic Mass: 259.08916644
• SMILES: n1(c(c2nc[nH]c2)ncc1)C(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(n1ccnc1c1c[nH]cn1)C
• InChI: InChI=1S/C12H13N5S/c1-8(11-6-18-9(2)16-11)17-4-3-14-12(17)10-5-13-7-15-10/h3-8H,1-2H3,(H,13,15)
• InChIKey: ANKXJJBJNGAFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-{1-[2-(1H-imidazol-4-yl)imidazol-1-yl]ethyl}-2-methyl-1,3-thiazole
• Synonyms: 1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.291241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3250151
• LogD (pH = 7.4): 1.5238409
• Log P: 1.5271692
• Molar Refractivity: 79.8273 cm^3
• Polarizability: 26.967144 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.07
• LOG S: -2.01
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3