4-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 238928
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: c12c(N3CC(C(=O)O)C(C3)C)nccn1cnn2
• Canonical SMILES: OC(=O)C1CN(CC1C)c1nccn2c1nnc2
• InChI: InChI=1S/C11H13N5O2/c1-7-4-16(5-8(7)11(17)18)9-10-14-13-6-15(10)3-2-12-9/h2-3,6-8H,4-5H2,1H3,(H,17,18)
• InChIKey: LUVOFKXPYWROLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 4-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}pyrrolidine-3-carboxylic acid
• Synonyms: 4-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD20064195
• PubChem SID: 164294838
• PubChem CID: 64367537

CALCULATED PROPERTIES

• Acid pKa: 3.8020506
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2733655
• LogD (pH = 7.4): -3.8311162
• Log P: -0.566651
• Molar Refractivity: 66.8363 cm^3
• Polarizability: 23.593779 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.084

Product Information

• Purity: 95%