4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one

• ChemBase ID: 401034
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: N1(C(=O)CN(C(=O)CCn2c(ncc2)CC)C(C1)C)c1cc2[nH]ncc2cc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC(=O)N(CC1C)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C20H24N6O2/c1-3-18-21-7-9-24(18)8-6-19(27)25-13-20(28)26(12-14(25)2)16-5-4-15-11-22-23-17(15)10-16/h4-5,7,9-11,14H,3,6,8,12-13H2,1-2H3,(H,22,23)
• InChIKey: HUAVIQDJTQLKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one
• IUPAC Traditional name: 4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one
• Synonyms: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-(1H-indazol-6-yl)-5-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.854025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39205492
• LogD (pH = 7.4): 0.40496606
• Log P: 0.6019212
• Molar Refractivity: 105.3194 cm^3
• Polarizability: 41.060436 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.86
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 5