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

• ChemBase ID: 321043
• Molecular Formular: C21H24N4OS2
• Molecular Mass: 412.57146
• Monoisotopic Mass: 412.13915341
• SMILES: n1(c2c(cn1)C(NC(=O)CSc1nc(cs1)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CSc1scc(n1)C
• InChI: InChI=1S/C21H24N4OS2/c1-13-6-4-8-18(15(13)3)25-19-9-5-7-17(16(19)10-22-25)24-20(26)12-28-21-23-14(2)11-27-21/h4,6,8,10-11,17H,5,7,9,12H2,1-3H3,(H,24,26)
• InChIKey: QTDYUJPFPWWDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.77513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2491593
• LogD (pH = 7.4): 4.249278
• Log P: 4.24928
• Molar Refractivity: 116.3112 cm^3
• Polarizability: 44.581078 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: 4.55
• LOG S: -7.02
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5