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

• ChemBase ID: 700014
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H20N4O2/c1-25(13-16-12-24-27(14-16)18-7-3-2-4-8-18)23(29)20-15-26-11-10-17-6-5-9-19(21(17)26)22(20)28/h2-9,12,14-15H,10-11,13H2,1H3
• InChIKey: SMHDUADRUBSUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8636637
• LogD (pH = 7.4): 2.8636947
• Log P: 2.8636951
• Molar Refractivity: 113.2273 cm^3
• Polarizability: 42.34709 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.33
• LOG S: -3.13
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 4