2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide

• ChemBase ID: 514451
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: n1(nc(cc1C)C)CC(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O2/c1-12-6-13(2)23(21-12)11-17(24)20-16-8-18(25)22(10-16)9-14-4-3-5-15(19)7-14/h3-7,16H,8-11H2,1-2H3,(H,20,24)
• InChIKey: DNWDXYRHWPCKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.38661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73505914
• LogD (pH = 7.4): 0.73754466
• Log P: 0.73757684
• Molar Refractivity: 102.4359 cm^3
• Polarizability: 34.543465 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -3.81
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5