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

• ChemBase ID: 573211
• Molecular Formular: C22H23N3S
• Molecular Mass: 361.50312
• Monoisotopic Mass: 361.16126875
• SMILES: c1(n(cnc1c1ccccc1)Cc1c2c([nH]cc2)ccc1)CC(SC)C
• Canonical SMILES: CSC(Cc1n(cnc1c1ccccc1)Cc1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C22H23N3S/c1-16(26-2)13-21-22(17-7-4-3-5-8-17)24-15-25(21)14-18-9-6-10-20-19(18)11-12-23-20/h3-12,15-16,23H,13-14H2,1-2H3
• InChIKey: ZTUUIOYKPAGOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 4-({5-[2-(methylsulfanyl)propyl]-4-phenylimidazol-1-yl}methyl)-1H-indole
• Synonyms: 4-({5-[2-(methylthio)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.654408
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5428247
• LogD (pH = 7.4): 5.080106
• Log P: 5.0985494
• Molar Refractivity: 111.0792 cm^3
• Polarizability: 45.168232 Å^3
• Polar Surface Area: 33.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.42
• LOG S: -5.61
• Polar Surface Area: 33.61 Å^2
• Rotatable Bonds: 6