1-(2-methoxyethyl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase ID: 838622
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: c1(c2n(ccn2)CCOC)c(nc[nH]1)C
• Canonical SMILES: COCCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C10H14N4O/c1-8-9(13-7-12-8)10-11-3-4-14(10)5-6-15-2/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: LRQMRJXVQAJIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC Traditional name: 1-(2-methoxyethyl)-2-(5-methyl-3H-imidazol-4-yl)imidazole
• Synonyms: 1-(2-methoxyethyl)-5'-methyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.188894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5768866
• LogD (pH = 7.4): -0.02478053
• Log P: -0.010852131
• Molar Refractivity: 67.4784 cm^3
• Polarizability: 22.122496 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.53
• LOG S: -1.16
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4