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

• ChemBase ID: 752659
• Molecular Formular: C20H23N5OS2
• Molecular Mass: 413.55952
• Monoisotopic Mass: 413.13440238
• SMILES: n1(c2c(cn1)C(NC(=O)CSc1sc(nn1)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CSc1nnc(s1)C
• InChI: InChI=1S/C20H23N5OS2/c1-12-6-4-8-17(13(12)2)25-18-9-5-7-16(15(18)10-21-25)22-19(26)11-27-20-24-23-14(3)28-20/h4,6,8,10,16H,5,7,9,11H2,1-3H3,(H,22,26)
• InChIKey: JDWBWRQLQKRPEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-[1-(2,3-dimethylphenyl)-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: 13.517111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.357145
• LogD (pH = 7.4): 3.3572264
• Log P: 3.3572276
• Molar Refractivity: 116.2832 cm^3
• Polarizability: 43.734756 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: 2.99
• LOG S: -6.82
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5