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

• ChemBase ID: 536086
• Molecular Formular: C18H16ClN5
• Molecular Mass: 337.80614
• Monoisotopic Mass: 337.10942322
• SMILES: c1(c2nc3c(cc(cc3)Cl)cc2)n(ccn1)CCCn1cncc1
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)c1nccn1CCCn1cncc1
• InChI: InChI=1S/C18H16ClN5/c19-15-3-5-16-14(12-15)2-4-17(22-16)18-21-7-11-24(18)9-1-8-23-10-6-20-13-23/h2-7,10-13H,1,8-9H2
• InChIKey: YBJMSLLMIXVEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}quinoline
• IUPAC Traditional name: 6-chloro-2-{1-[3-(imidazol-1-yl)propyl]imidazol-2-yl}quinoline
• Synonyms: 6-chloro-2-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.68279
• LogD (pH = 7.4): 3.148978
• Log P: 3.2176585
• Molar Refractivity: 104.1711 cm^3
• Polarizability: 37.67276 Å^3
• Polar Surface Area: 48.53 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -3.81
• Polar Surface Area: 48.53 Å^2