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

• ChemBase ID: 423429
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NCc2cnn(c2)Cc2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C26H30N4O3/c1-33-23-9-5-8-21(14-23)15-26(13-11-25(32)29-26)12-10-24(31)27-16-22-17-28-30(19-22)18-20-6-3-2-4-7-20/h2-9,14,17,19H,10-13,15-16,18H2,1H3,(H,27,31)(H,29,32)
• InChIKey: FGQCEWRMYVHBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.893321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5565186
• LogD (pH = 7.4): 2.5565856
• Log P: 2.5565865
• Molar Refractivity: 138.035 cm^3
• Polarizability: 48.85978 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.41
• LOG S: -3.85
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9