N-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamide

• ChemBase ID: 225897
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1c(n(nc1C)C(C)C)C
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C(C)C)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C22H27N5O3/c1-13(2)27-15(4)20(14(3)24-27)23-19(28)12-26-17-9-6-5-8-16(17)21(29)25-11-7-10-18(25)22(26)30/h5-6,8-9,13,18H,7,10-12H2,1-4H3,(H,23,28)/t18-/m0/s1
• InChIKey: KGFBIMMBWPBAQZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-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-isopropyl-3,5-dimethylpyrazol-4-yl)acetamide

Database IDs

• PubChem SID: 164281807
• PubChem CID: 71691908

CALCULATED PROPERTIES

• Acid pKa: 11.340922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1358985
• LogD (pH = 7.4): 1.1365013
• Log P: 1.1365572
• Molar Refractivity: 125.8098 cm^3
• Polarizability: 42.397728 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds