1-[2-(3-cyanopyridin-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 273051
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(c3c(C#N)cccn3)CC2)ccc1
• Canonical SMILES: N#Cc1cccnc1N1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C19H16N6O2/c1-12-17(19(26)27)22-23-25(12)16-6-2-4-14-11-24(9-7-15(14)16)18-13(10-20)5-3-8-21-18/h2-6,8H,7,9,11H2,1H3,(H,26,27)
• InChIKey: QHERJZDBJMCMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686216
• PubChem SID: 164328961
• PubChem CID: 54592734

CALCULATED PROPERTIES

• Acid pKa: 3.1235387
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.43238217
• LogD (pH = 7.4): -0.46307203
• Log P: 2.4472141
• Molar Refractivity: 101.0396 cm^3
• Polarizability: 37.029472 Å^3
• Polar Surface Area: 107.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%