N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-9-oxo-N-(propan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase ID: 348027
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N(Cc2cn(nc2)CC)C(C)C)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)C(C)C
• InChI: InChI=1S/C21H24N4O2/c1-4-24-11-15(10-22-24)12-25(14(2)3)21(27)18-13-23-9-8-16-6-5-7-17(19(16)23)20(18)26/h5-7,10-11,13-14H,4,8-9,12H2,1-3H3
• InChIKey: YVQWGPBKJXZWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-9-oxo-N-(propan-2-yl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-N-isopropyl-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-isopropyl-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3358521
• LogD (pH = 7.4): 2.3359265
• Log P: 2.3359275
• Molar Refractivity: 117.685 cm^3
• Polarizability: 39.36519 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 0.75
• LOG S: -2.5