4-(propan-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylic acid

• ChemBase ID: 121654
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c12c(c(c3c(n2)CCC3)C(=O)O)cnn1C(C)C
• Canonical SMILES: OC(=O)c1c2CCCc2nc2c1cnn2C(C)C
• InChI: InChI=1S/C13H15N3O2/c1-7(2)16-12-9(6-14-16)11(13(17)18)8-4-3-5-10(8)15-12/h6-7H,3-5H2,1-2H3,(H,17,18)
• InChIKey: CFUNVQZNZYZOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-2,4,5-triazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxylic acid
• IUPAC Traditional name: 4-isopropyl-2,4,5-triazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxylic acid
• Synonyms: 1-isopropyl-1,5,6,7-tetrahydrocyclopenta[b]pyrazolo[4,3-e]pyridine-4-carboxylic acid

Database IDs

• PubChem SID: 162216007
• PubChem CID: 4914504

CALCULATED PROPERTIES

• Acid pKa: 0.2156655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.054308612
• LogD (pH = 7.4): -1.457124
• Log P: 1.8823408
• Molar Refractivity: 77.9658 cm^3
• Polarizability: 25.51538 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true