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

• ChemBase ID: 273048
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(C(=O)NC(C)(C)C)CC2)ccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O)NC(C)(C)C
• InChI: InChI=1S/C18H23N5O3/c1-11-15(16(24)25)20-21-23(11)14-7-5-6-12-10-22(9-8-13(12)14)17(26)19-18(2,3)4/h5-7H,8-10H2,1-4H3,(H,19,26)(H,24,25)
• InChIKey: GXWXFENSPLFVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917248
• PubChem SID: 164328958
• PubChem CID: 54592732

CALCULATED PROPERTIES

• Acid pKa: 2.8477168
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.52624553
• LogD (pH = 7.4): -1.4167143
• Log P: 2.0734527
• Molar Refractivity: 98.3131 cm^3
• Polarizability: 37.00113 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.265

Product Information

• Purity: 95%