1-(1H-indazol-5-yl)-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-2-one

• ChemBase ID: 491604
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: N1(C(=O)CN(C(=O)Cc2nc(sc2)C)CC1)c1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2)Cc1csc(n1)C
• InChI: InChI=1S/C17H17N5O2S/c1-11-19-13(10-25-11)7-16(23)21-4-5-22(17(24)9-21)14-2-3-15-12(6-14)8-18-20-15/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,18,20)
• InChIKey: LKSDZWYZBMLTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-5-yl)-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-(1H-indazol-5-yl)-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-2-one
• Synonyms: 1-(1H-indazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.158715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34562057
• LogD (pH = 7.4): 0.34697488
• Log P: 0.34699968
• Molar Refractivity: 93.7822 cm^3
• Polarizability: 36.51052 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -2.38
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3