2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase ID: 577755
• Molecular Formular: C21H24N4O4S
• Molecular Mass: 428.50466
• Monoisotopic Mass: 428.15182627
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CN1C(=O)SCC1=O)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CN1C(=O)CSC1=O
• InChI: InChI=1S/C21H24N4O4S/c1-21(2)8-16(23-18(26)11-24-19(27)12-30-20(24)28)15-10-22-25(17(15)9-21)13-4-6-14(29-3)7-5-13/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,23,26)
• InChIKey: ZMEFBADLAVEONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
• Synonyms: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.330025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8331258
• LogD (pH = 7.4): 1.8332003
• Log P: 1.8332018
• Molar Refractivity: 113.9143 cm^3
• Polarizability: 44.26677 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 2.34
• LOG S: -5.28