1-{2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl}-5-methyl-1H-1,2,3-triazole-4-carboxylic acid dihydrochloride

• ChemBase ID: 278169
• Molecular Formular: C20H21Cl2FN4O2
• Molecular Mass: 439.3107432
• Monoisotopic Mass: 438.10255951
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(CC2)Cc2ccc(F)cc2)ccc1.Cl.Cl
• Canonical SMILES: Fc1ccc(cc1)CN1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O.Cl.Cl
• InChI: InChI=1S/C20H19FN4O2.2ClH/c1-13-19(20(26)27)22-23-25(13)18-4-2-3-15-12-24(10-9-17(15)18)11-14-5-7-16(21)8-6-14;;/h2-8H,9-12H2,1H3,(H,26,27);2*1H
• InChIKey: UOZXQGUKQICHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl}-5-methyl-1H-1,2,3-triazole-4-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1-{2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl}-5-methyl-1,2,3-triazole-4-carboxylic acid dihydrochloride
• Synonyms: 1-{2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl}-5-methyl-1H-1,2,3-triazole-4-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD19982520
• PubChem SID: 164334079
• PubChem CID: 54594842

CALCULATED PROPERTIES

• Molar Refractivity: 101.4919 cm^3
• Polarizability: 37.9665 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.835901
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0388405
• LogD (pH = 7.4): 0.9136156
• Log P: 1.0385205

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.799

Product Information

• Purity: 95%