1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-4-phenylpyrrolidin-2-one

• ChemBase ID: 525335
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: N1(C(=O)CC(C1)c1ccccc1)Cc1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C16H19N3O/c1-2-19-9-8-15(17-19)12-18-11-14(10-16(18)20)13-6-4-3-5-7-13/h3-9,14H,2,10-12H2,1H3
• InChIKey: JYGJKMVRNQRITG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-4-phenylpyrrolidin-2-one
• IUPAC Traditional name: 1-[(1-ethylpyrazol-3-yl)methyl]-4-phenylpyrrolidin-2-one
• Synonyms: 1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-4-phenylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7334172
• LogD (pH = 7.4): 1.7334561
• Log P: 1.7334566
• Molar Refractivity: 89.4636 cm^3
• Polarizability: 30.015314 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.4
• LOG S: -2.36
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4