1-(2,3-dihydro-1H-inden-2-yl)-2-(3-ethyl-1H-pyrazol-5-yl)-1H-imidazole

• ChemBase ID: 703593
• Molecular Formular: C17H18N4
• Molecular Mass: 278.35162
• Monoisotopic Mass: 278.1531466
• SMILES: c1(c2n(C3Cc4c(C3)cccc4)ccn2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)c1nccn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H18N4/c1-2-14-11-16(20-19-14)17-18-7-8-21(17)15-9-12-5-3-4-6-13(12)10-15/h3-8,11,15H,2,9-10H2,1H3,(H,19,20)
• InChIKey: IXZJAFYSZHWNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-2-(3-ethyl-1H-pyrazol-5-yl)-1H-imidazole
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-2-(5-ethyl-2H-pyrazol-3-yl)imidazole
• Synonyms: 5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-imidazol-2-yl]-3-ethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.337234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9782686
• LogD (pH = 7.4): 3.266298
• Log P: 3.272103
• Molar Refractivity: 94.1418 cm^3
• Polarizability: 31.985155 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.71
• LOG S: -3.54
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3