2-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-8-methoxyquinoline

• ChemBase ID: 624984
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(n(Cc2cn(nc2)CC)ccn1)c1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)c1nccn1Cc1cnn(c1)CC
• InChI: InChI=1S/C19H19N5O/c1-3-24-13-14(11-21-24)12-23-10-9-20-19(23)16-8-7-15-5-4-6-17(25-2)18(15)22-16/h4-11,13H,3,12H2,1-2H3
• InChIKey: NZLQZJZXLIUEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-8-methoxyquinoline
• IUPAC Traditional name: 2-{1-[(1-ethylpyrazol-4-yl)methyl]imidazol-2-yl}-8-methoxyquinoline
• Synonyms: 2-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-8-methoxyquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9960747
• LogD (pH = 7.4): 2.9981701
• Log P: 2.9981968
• Molar Refractivity: 117.2882 cm^3
• Polarizability: 38.338863 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -3.16
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 5