1-[4-methyl-7-(prop-2-en-1-yl)-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-5-yl]ethan-1-one

• ChemBase ID: 251991
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: c12n(nc(c2C(=O)C)C)c2c(n1CC=C)cccc2
• Canonical SMILES: C=CCn1c2c(C(=O)C)c(nn2c2c1cccc2)C
• InChI: InChI=1S/C15H15N3O/c1-4-9-17-12-7-5-6-8-13(12)18-15(17)14(11(3)19)10(2)16-18/h4-8H,1,9H2,2-3H3
• InChIKey: AVOOUSLOTSWBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-7-(prop-2-en-1-yl)-2,3,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-methyl-7-(prop-2-en-1-yl)-2,3,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-5-yl]ethanone
• Synonyms: 1-(4-allyl-2-methyl-4H-pyrazolo[1,5-a]benzimidazol-3-yl)ethanone

Database IDs

• MDL Number: MFCD01455393
• PubChem SID: 164307901
• PubChem CID: 781039

CALCULATED PROPERTIES

• Acid pKa: 14.827173
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5538862
• LogD (pH = 7.4): 2.553888
• Log P: 2.5538883
• Molar Refractivity: 85.0135 cm^3
• Polarizability: 29.286493 Å^3
• Polar Surface Area: 39.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 3.16

Product Information

• Purity: 95%