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

• ChemBase ID: 273047
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(C(=O)NC(C)C)CC2)ccc1
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O)C
• InChI: InChI=1S/C17H21N5O3/c1-10(2)18-17(25)21-8-7-13-12(9-21)5-4-6-14(13)22-11(3)15(16(23)24)19-20-22/h4-6,10H,7-9H2,1-3H3,(H,18,25)(H,23,24)
• InChIKey: UKNJBXYLHCRFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917247
• PubChem SID: 164328957
• PubChem CID: 53621914

CALCULATED PROPERTIES

• Acid pKa: 2.8477046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8068221
• LogD (pH = 7.4): -1.6972909
• Log P: 1.7928761
• Molar Refractivity: 93.6749 cm^3
• Polarizability: 35.16692 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.946

Product Information

• Purity: 95%