N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 515887
• Molecular Formular: C22H27N5O2S
• Molecular Mass: 425.54708
• Monoisotopic Mass: 425.18854613
• SMILES: n1(c2c(C(NC(=O)CSc3oc(nn3)CC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C22H27N5O2S/c1-5-20-25-26-21(29-20)30-13-19(28)24-16-10-22(3,4)11-18-15(16)12-23-27(18)17-9-7-6-8-14(17)2/h6-9,12,16H,5,10-11,13H2,1-4H3,(H,24,28)
• InChIKey: NTKBDXRGFMHRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.58291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3377264
• LogD (pH = 7.4): 3.3378007
• Log P: 3.337802
• Molar Refractivity: 120.487 cm^3
• Polarizability: 45.696156 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.84
• LOG S: -6.56
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5