5-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}isoquinoline

• ChemBase ID: 400255
• Molecular Formular: C24H21N5
• Molecular Mass: 379.45704
• Monoisotopic Mass: 379.1796957
• SMILES: n1(c(c(nc1)c1ccccc1)c1c2c(cncc2)ccc1)Cc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1Cn1cnc(c1c1cccc2c1ccnc2)c1ccccc1)C
• InChI: InChI=1S/C24H21N5/c1-16-22(17(2)28-27-16)14-29-15-26-23(18-7-4-3-5-8-18)24(29)21-10-6-9-19-13-25-12-11-20(19)21/h3-13,15H,14H2,1-2H3,(H,27,28)
• InChIKey: OSYMBAGANZSPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}isoquinoline
• IUPAC Traditional name: 5-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-phenylimidazol-4-yl}isoquinoline
• Synonyms: 5-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}isoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.067303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5358777
• LogD (pH = 7.4): 3.805684
• Log P: 3.810147
• Molar Refractivity: 116.0219 cm^3
• Polarizability: 47.541107 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -5.01
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4