N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 617888
• Molecular Formular: C19H18F2N4OS2
• Molecular Mass: 420.4992264
• Monoisotopic Mass: 420.08900966
• SMILES: n1(c2c(cn1)C(NC(=O)CSc1nc(cs1)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CSc1scc(n1)C
• InChI: InChI=1S/C19H18F2N4OS2/c1-11-9-27-19(23-11)28-10-18(26)24-15-3-2-4-16-13(15)8-22-25(16)17-6-5-12(20)7-14(17)21/h5-9,15H,2-4,10H2,1H3,(H,24,26)
• InChIKey: YITUROVWQIDQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4246235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5077248
• LogD (pH = 7.4): 3.5078356
• Log P: 3.5078409
• Molar Refractivity: 106.6616 cm^3
• Polarizability: 40.47947 Å^3
• Polar Surface Area: 59.81 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: 4.16
• LOG S: -6.85
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5