N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase ID: 341341
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: c1(c(nn(c1)C)C)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCc2cn(nc2C)C)CCC(=O)N1
• InChI: InChI=1S/C21H28N4O2S/c1-15-17(14-25(2)24-15)13-22-19(26)8-10-21(11-9-20(27)23-21)12-16-4-6-18(28-3)7-5-16/h4-7,14H,8-13H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: VJEILKIMFUOFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC Traditional name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.006474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7486638
• LogD (pH = 7.4): 1.749363
• Log P: 1.749372
• Molar Refractivity: 124.3096 cm^3
• Polarizability: 43.397213 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -3.51
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7