{2-butyl-4-chloro-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}(2H4)phenyl)methyl]-1H-imidazol-5-yl}methanol

• ChemBase ID: 179330
• Molecular Formular: C41H37ClN6O
• Molecular Mass: 665.22508
• Monoisotopic Mass: 664.27173751
• SMILES: C(c1ccc(cc1)c1ccccc1c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)n1c(nc(c1CO)Cl)CCCC
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)CO)Cl
• InChI: InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-45-46-48(40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3
• InChIKey: ZKJNVODQIYQUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-butyl-4-chloro-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}(^2H₄)phenyl)methyl]-1H-imidazol-5-yl}methanol
• IUPAC Traditional name: {2-butyl-5-chloro-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}(^2H₄)phenyl)methyl]imidazol-4-yl}methanol
• Synonyms: 2-Butyl-4-chloro-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl-d4]-4-yl]methyl]-1H-imidazole-5-methanol; Trityllosartan-d4; N-Trityl Losartan-d4

Database IDs

• PubChem SID: 164235240
• PubChem CID: 57369351

CALCULATED PROPERTIES

• Acid pKa: 14.273295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 9.68361
• LogD (pH = 7.4): 9.700729
• Log P: 9.700953
• Molar Refractivity: 222.1158 cm^3
• Polarizability: 77.08377 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T888822

A protected form of labelled Losartan (an antihypertensive).

REFERENCES

• Srimurugan, S., et al.: Chem. Pharm. Bull., 56, 383 (2008)