4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide

• ChemBase ID: 528562
• Molecular Formular: C22H25N3OS
• Molecular Mass: 379.5184
• Monoisotopic Mass: 379.17183344
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2cc(SC)ccc2)C)cc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H25N3OS/c1-16-12-17(2)25(23-16)15-18-8-10-20(11-9-18)22(26)24(3)14-19-6-5-7-21(13-19)27-4/h5-13H,14-15H2,1-4H3
• InChIKey: BYRCRYDYEXPHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[3-(methylthio)benzyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.18
• LOG S: -4.68
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2

JChem

• LogD (pH = 5.5): 4.104425
• LogD (pH = 7.4): 4.107158
• Log P: 4.107193
• Molar Refractivity: 125.5585 cm^3
• Polarizability: 43.010357 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0