8-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}quinoline

• ChemBase ID: 348906
• Molecular Formular: C18H17N5
• Molecular Mass: 303.36108
• Monoisotopic Mass: 303.14839557
• SMILES: c1(c2c3ncccc3ccc2)n(ccn1)CCCn1cncc1
• Canonical SMILES: c1ccc2c(n1)c(ccc2)c1nccn1CCCn1cncc1
• InChI: InChI=1S/C18H17N5/c1-4-15-5-2-7-20-17(15)16(6-1)18-21-9-13-23(18)11-3-10-22-12-8-19-14-22/h1-2,4-9,12-14H,3,10-11H2
• InChIKey: CMBHLJCWWQMAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}quinoline
• IUPAC Traditional name: 8-{1-[3-(imidazol-1-yl)propyl]imidazol-2-yl}quinoline
• Synonyms: 8-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.256084
• LogD (pH = 7.4): 2.147949
• Log P: 2.2277634
• Molar Refractivity: 99.7383 cm^3
• Polarizability: 35.853783 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.7
• LOG S: -2.01
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3