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

• ChemBase ID: 784755
• Molecular Formular: C22H27N5OS2
• Molecular Mass: 441.61268
• Monoisotopic Mass: 441.16570251
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CSc1sc(nn1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CSc1nnc(s1)C
• InChI: InChI=1S/C22H27N5OS2/c1-14-25-26-21(30-14)29-13-20(28)24-18-6-5-7-19-17(18)12-23-27(19)16-10-8-15(9-11-16)22(2,3)4/h8-12,18H,5-7,13H2,1-4H3,(H,24,28)
• InChIKey: UIIHVQAYLMUXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-[1-(4-tert-butylphenyl)-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: 13.265466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.875358
• LogD (pH = 7.4): 3.8754396
• Log P: 3.875441
• Molar Refractivity: 124.8667 cm^3
• Polarizability: 47.486477 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.87
• LOG S: -7.57
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6