N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 486125
• Molecular Formular: C18H16F2N4OS2
• Molecular Mass: 406.4726464
• Monoisotopic Mass: 406.07335959
• SMILES: n1(c2c(cn1)C(NC(=O)c1nc(sc1)SC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CSc1scc(n1)C(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C18H16F2N4OS2/c1-26-18-23-14(9-27-18)17(25)22-13-3-2-4-15-11(13)8-21-24(15)16-6-5-10(19)7-12(16)20/h5-9,13H,2-4H2,1H3,(H,22,25)
• InChIKey: LFSSELNNEHEVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylthio)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.248034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2531786
• LogD (pH = 7.4): 4.2532535
• Log P: 4.2532544
• Molar Refractivity: 102.7221 cm^3
• Polarizability: 38.53873 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.66
• LOG S: -7.01
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3