3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase ID: 820565
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(OCO2)cc1)Cc1ccccc1
• Canonical SMILES: O=C(NCc1cnn(c1)Cc1ccccc1)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28N4O4/c31-24(27-14-21-15-28-30(17-21)16-19-4-2-1-3-5-19)8-10-26(11-9-25(32)29-26)13-20-6-7-22-23(12-20)34-18-33-22/h1-7,12,15,17H,8-11,13-14,16,18H2,(H,27,31)(H,29,32)
• InChIKey: VLMCAUUZOFUGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(1-benzylpyrazol-4-yl)methyl]propanamide
• Synonyms: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.627444
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3374233
• LogD (pH = 7.4): 2.33749
• Log P: 2.3374913
• Molar Refractivity: 137.3387 cm^3
• Polarizability: 48.817783 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.06
• LOG S: -3.47
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9