11-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase ID: 593713
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C19H16N6O2/c1-10-16(18(26)25(24(10)2)11-6-4-3-5-7-11)17-20-12-8-14-15(9-13(12)21-17)23-19(27)22-14/h3-9H,1-2H3,(H,20,21)(H2,22,23,27)
• InChIKey: PQSVBOXSQNFAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC Traditional name: 11-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• Synonyms: 6-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7679343
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7209725
• LogD (pH = 7.4): 1.5903406
• Log P: 1.7230263
• Molar Refractivity: 103.1934 cm^3
• Polarizability: 38.309338 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.24
• LOG S: -4.0
• Polar Surface Area: 104.26 Å^2
• Rotatable Bonds: 2