N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide

• ChemBase ID: 422219
• Molecular Formular: C24H26N4O3S
• Molecular Mass: 450.55324
• Monoisotopic Mass: 450.17256171
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1c(nn(c1)C)C)C)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N(Cc1cn(nc1C)C)C)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C24H26N4O3S/c1-17-18(15-27(3)25-17)14-26(2)21(29)12-24(19-8-5-4-6-9-19)13-22(30)28(23(24)31)16-20-10-7-11-32-20/h4-11,15H,12-14,16H2,1-3H3
• InChIKey: VKPUWAYFMJYDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
• IUPAC Traditional name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2,5-dioxo-3-phenyl-1-(2-thienylmethyl)-3-pyrrolidinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.559689
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1480975
• LogD (pH = 7.4): 2.1487944
• Log P: 2.1488032
• Molar Refractivity: 133.8406 cm^3
• Polarizability: 46.85273 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.34
• LOG S: -5.11
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 7