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

• ChemBase ID: 373594
• Molecular Formular: C26H30N4O2S
• Molecular Mass: 462.607
• Monoisotopic Mass: 462.20894722
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1)Cc1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCc2cnn(c2)Cc2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C26H30N4O2S/c1-33-23-9-7-20(8-10-23)15-26(14-12-25(32)29-26)13-11-24(31)27-16-22-17-28-30(19-22)18-21-5-3-2-4-6-21/h2-10,17,19H,11-16,18H2,1H3,(H,27,31)(H,29,32)
• InChIKey: KFWDTEXMZKEZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.960256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.342407
• LogD (pH = 7.4): 3.342474
• Log P: 3.342475
• Molar Refractivity: 144.3307 cm^3
• Polarizability: 51.226227 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -4.69
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9