N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylsulfanyl)benzamide

• ChemBase ID: 395150
• Molecular Formular: C23H25N3OS
• Molecular Mass: 391.5291
• Monoisotopic Mass: 391.17183344
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(SC)cccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: CSc1ccccc1C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C23H25N3OS/c1-15-11-16(2)13-17(12-15)26-21-9-6-8-20(19(21)14-24-26)25-23(27)18-7-4-5-10-22(18)28-3/h4-5,7,10-14,20H,6,8-9H2,1-3H3,(H,25,27)
• InChIKey: ULXHFUFHVKXIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(methylsulfanyl)benzamide
• Synonyms: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435389
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2657194
• LogD (pH = 7.4): 5.265799
• Log P: 5.2658005
• Molar Refractivity: 118.062 cm^3
• Polarizability: 44.82001 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.55
• LOG S: -7.3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3