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

• ChemBase ID: 377552
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CSC
• Canonical SMILES: CSCC(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H23N3OS/c1-12-7-8-14(9-13(12)2)21-17-6-4-5-16(15(17)10-19-21)20-18(22)11-23-3/h7-10,16H,4-6,11H2,1-3H3,(H,20,22)
• InChIKey: MFZXHFVOLBZWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.258075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3969026
• LogD (pH = 7.4): 3.3969822
• Log P: 3.3969834
• Molar Refractivity: 97.1128 cm^3
• Polarizability: 37.285603 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -5.55
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3