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

• ChemBase ID: 834447
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1occc1)Cc1ccccc1
• Canonical SMILES: O=C(NCc1cnn(c1)Cc1ccccc1)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C23H26N4O3/c28-21(8-10-23(11-9-22(29)26-23)13-20-7-4-12-30-20)24-14-19-15-25-27(17-19)16-18-5-2-1-3-6-18/h1-7,12,15,17H,8-11,13-14,16H2,(H,24,28)(H,26,29)
• InChIKey: MCOHOPFDYAHWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.534412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5457349
• LogD (pH = 7.4): 1.5458019
• Log P: 1.545803
• Molar Refractivity: 124.0731 cm^3
• Polarizability: 43.21685 Å^3
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.67
• LOG S: -3.21
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 9