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

• ChemBase ID: 432646
• Molecular Formular: C23H21N5
• Molecular Mass: 367.44634
• Monoisotopic Mass: 367.1796957
• SMILES: n1(c(c(nc1)c1ccccc1)CCn1nccc1)Cc1c2c([nH]cc2)ccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1CCn1cccn1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C23H21N5/c1-2-6-18(7-3-1)23-22(11-15-28-14-5-12-26-28)27(17-25-23)16-19-8-4-9-21-20(19)10-13-24-21/h1-10,12-14,17,24H,11,15-16H2
• InChIKey: AVHDOPADRCXVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 4-({4-phenyl-5-[2-(pyrazol-1-yl)ethyl]imidazol-1-yl}methyl)-1H-indole
• Synonyms: 4-({4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.65433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.541506
• LogD (pH = 7.4): 4.050789
• Log P: 4.0670567
• Molar Refractivity: 122.6317 cm^3
• Polarizability: 44.69341 Å^3
• Polar Surface Area: 51.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.52
• LOG S: -4.89
• Polar Surface Area: 51.43 Å^2
• Rotatable Bonds: 6