2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 226051
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1cn(nc1)C
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1cnn(c1)C
• InChI: InChI=1S/C18H19N5O3/c1-21-10-12(9-19-21)20-16(24)11-23-14-6-3-2-5-13(14)17(25)22-8-4-7-15(22)18(23)26/h2-3,5-6,9-10,15H,4,7-8,11H2,1H3,(H,20,24)/t15-/m0/s1
• InChIKey: BXMZMACELKUTQA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide

Database IDs

• PubChem SID: 164281961
• PubChem CID: 71692034

CALCULATED PROPERTIES

• Acid pKa: 11.350695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.03221981
• LogD (pH = 7.4): 0.032195896
• Log P: 0.03224272
• Molar Refractivity: 106.9012 cm^3
• Polarizability: 35.22026 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds