11-[3-(2-fluorophenyl)-1-methyl-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: 695726
• Molecular Formular: C18H13FN6O
• Molecular Mass: 348.3338232
• Monoisotopic Mass: 348.11348729
• SMILES: c1(c2nc3c([nH]2)cc2[nH]c(=O)[nH]c2c3)c(nn(c1)C)c1c(F)cccc1
• Canonical SMILES: Cn1nc(c(c1)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1)c1ccccc1F
• InChI: InChI=1S/C18H13FN6O/c1-25-8-10(16(24-25)9-4-2-3-5-11(9)19)17-20-12-6-14-15(7-13(12)21-17)23-18(26)22-14/h2-8H,1H3,(H,20,21)(H2,22,23,26)
• InChIKey: KHFZLRBYUYFRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[3-(2-fluorophenyl)-1-methyl-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-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• Synonyms: 6-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.66246
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0592866
• LogD (pH = 7.4): 3.0598571
• Log P: 3.0600755
• Molar Refractivity: 117.8909 cm^3
• Polarizability: 37.523922 Å^3
• Polar Surface Area: 87.63 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: 2.48
• LOG S: -4.97
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 2