2-[(4,4,4-2H3)butyl]-4-chloro-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-imidazole-5-carboxylic acid

• ChemBase ID: 179336
• Molecular Formular: C41H35ClN6O2
• Molecular Mass: 679.2086
• Monoisotopic Mass: 678.25100207
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1C(=O)O)Cl)CCCC)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)Cl
• InChI: InChI=1S/C41H35ClN6O2/c1-2-3-23-36-43-38(42)37(40(49)50)47(36)28-29-24-26-30(27-25-29)34-21-13-14-22-35(34)39-44-45-46-48(39)41(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-22,24-27H,2-3,23,28H2,1H3,(H,49,50)
• InChIKey: AHDSLQVVTUMWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,4,4-^2H₃)butyl]-4-chloro-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 2-[(4,4,4-^2H₃)butyl]-5-chloro-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]imidazole-4-carboxylic acid
• Synonyms: 2-Butyl-d3-4-chloro-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic Acid; N-Trityl Losartan-d3 Carboxylic Acid

Database IDs

• PubChem SID: 164235246
• PubChem CID: 46783206

CALCULATED PROPERTIES

• Acid pKa: 2.1698136
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 7.875426
• LogD (pH = 7.4): 6.6861005
• Log P: 9.639986
• Molar Refractivity: 222.5561 cm^3
• Polarizability: 76.91881 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Tetrahydrofuran
• Apperance: White Foam

DETAILS

Toronto Research Chemicals - T888902

A Losartan derivative for treatment of hypertension.