5-{1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}isoquinoline

• ChemBase ID: 398100
• Molecular Formular: C23H19N5
• Molecular Mass: 365.43046
• Monoisotopic Mass: 365.16404563
• SMILES: c1(c(ncn1CCn1cncc1)c1ccccc1)c1c2c(cncc2)ccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1cccc2c1ccnc2)CCn1cncc1
• InChI: InChI=1S/C23H19N5/c1-2-5-18(6-3-1)22-23(21-8-4-7-19-15-24-10-9-20(19)21)28(17-26-22)14-13-27-12-11-25-16-27/h1-12,15-17H,13-14H2
• InChIKey: BLVOGALXNSAIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}isoquinoline
• IUPAC Traditional name: 5-{3-[2-(imidazol-1-yl)ethyl]-5-phenylimidazol-4-yl}isoquinoline
• Synonyms: 5-{1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5456474
• LogD (pH = 7.4): 3.2857707
• Log P: 3.3574853
• Molar Refractivity: 109.9212 cm^3
• Polarizability: 45.786606 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.39
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5