N-[1-(3-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 521804
• Molecular Formular: C20H21FN4O2S
• Molecular Mass: 400.4697432
• Monoisotopic Mass: 400.13692515
• SMILES: n1(nc(c2c1cccc2N1CCOCC1)NC(=O)CSC)c1cc(F)ccc1
• Canonical SMILES: CSCC(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C20H21FN4O2S/c1-28-13-18(26)22-20-19-16(24-8-10-27-11-9-24)6-3-7-17(19)25(23-20)15-5-2-4-14(21)12-15/h2-7,12H,8-11,13H2,1H3,(H,22,23,26)
• InChIKey: GAHNQJKKSYNIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[1-(3-fluorophenyl)-4-(morpholin-4-yl)indazol-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-[1-(3-fluorophenyl)-4-morpholin-4-yl-1H-indazol-3-yl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.202634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5559244
• LogD (pH = 7.4): 3.555865
• Log P: 3.5559301
• Molar Refractivity: 112.1236 cm^3
• Polarizability: 42.812828 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.42
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5