1-(2,3-dihydro-1H-inden-5-yl)-2-(1-methyl-1H-imidazol-2-yl)-1H-imidazole

• ChemBase ID: 647649
• Molecular Formular: C16H16N4
• Molecular Mass: 264.32504
• Monoisotopic Mass: 264.13749653
• SMILES: c1(c2n(ccn2)C)n(c2cc3c(cc2)CCC3)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C16H16N4/c1-19-9-7-17-15(19)16-18-8-10-20(16)14-6-5-12-3-2-4-13(12)11-14/h5-11H,2-4H2,1H3
• InChIKey: BGLSTGMQHKCKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1590178
• LogD (pH = 7.4): 3.2502956
• Log P: 3.251617
• Molar Refractivity: 109.8061 cm^3
• Polarizability: 30.233524 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.0
• LOG S: -4.54
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 2