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

• ChemBase ID: 327389
• Molecular Formular: C20H23N5OS2
• Molecular Mass: 413.55952
• Monoisotopic Mass: 413.13440238
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CSc1sc(nn1)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CSc1nnc(s1)C
• InChI: InChI=1S/C20H23N5OS2/c1-13-23-24-19(28-13)27-12-18(26)22-16-9-20(2,3)10-17-15(16)11-21-25(17)14-7-5-4-6-8-14/h4-8,11,16H,9-10,12H2,1-3H3,(H,22,26)
• InChIKey: BEKOHJYJOYTDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.459098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.917373
• LogD (pH = 7.4): 2.9174497
• Log P: 2.9174511
• Molar Refractivity: 115.2245 cm^3
• Polarizability: 43.88785 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -6.74
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5