5-(1-methyl-4-phenyl-1H-imidazol-5-yl)isoquinoline

• ChemBase ID: 745838
• Molecular Formular: C19H15N3
• Molecular Mass: 285.3425
• Monoisotopic Mass: 285.1265975
• SMILES: c1(c(ncn1C)c1ccccc1)c1c2c(cncc2)ccc1
• Canonical SMILES: Cn1cnc(c1c1cccc2c1ccnc2)c1ccccc1
• InChI: InChI=1S/C19H15N3/c1-22-13-21-18(14-6-3-2-4-7-14)19(22)17-9-5-8-15-12-20-11-10-16(15)17/h2-13H,1H3
• InChIKey: RYCHGMADMWJKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methyl-4-phenyl-1H-imidazol-5-yl)isoquinoline
• IUPAC Traditional name: 5-(3-methyl-5-phenylimidazol-4-yl)isoquinoline
• Synonyms: 5-(1-methyl-4-phenyl-1H-imidazol-5-yl)isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1564565
• LogD (pH = 7.4): 3.4455981
• Log P: 3.4505584
• Molar Refractivity: 87.9807 cm^3
• Polarizability: 37.72769 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.26
• LOG S: -4.07
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2