1-(1H-indazol-6-yl)-5-methyl-4-[2-(pyrazin-2-yl)acetyl]piperazin-2-one

• ChemBase ID: 343633
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: N1(C(=O)CN(C(=O)Cc2nccnc2)C(C1)C)c1cc2[nH]ncc2cc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)Cc1cnccn1)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C18H18N6O2/c1-12-10-24(15-3-2-13-8-21-22-16(13)7-15)18(26)11-23(12)17(25)6-14-9-19-4-5-20-14/h2-5,7-9,12H,6,10-11H2,1H3,(H,21,22)
• InChIKey: BWXUXWFJHRMCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-6-yl)-5-methyl-4-[2-(pyrazin-2-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-(1H-indazol-6-yl)-5-methyl-4-[2-(pyrazin-2-yl)acetyl]piperazin-2-one
• Synonyms: 1-(1H-indazol-6-yl)-5-methyl-4-(2-pyrazinylacetyl)-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: -0.19
• LOG S: -2.9

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.854014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45365232
• LogD (pH = 7.4): -0.45364287
• Log P: -0.45362768
• Molar Refractivity: 94.2381 cm^3
• Polarizability: 37.008636 Å^3
• Polar Surface Area: 95.08 Å^2