3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}propanamide

• ChemBase ID: 645148
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: n1(nc(cc1C)C)CCC(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccc(cc1)F)CCn1nc(cc1C)C
• InChI: InChI=1S/C19H23FN4O2/c1-13-9-14(2)24(22-13)8-7-18(25)21-17-10-19(26)23(12-17)11-15-3-5-16(20)6-4-15/h3-6,9,17H,7-8,10-12H2,1-2H3,(H,21,25)
• InChIKey: DANMLEZWPHYPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}propanamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}propanamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.729823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9715588
• LogD (pH = 7.4): 0.9745513
• Log P: 0.9745896
• Molar Refractivity: 107.1353 cm^3
• Polarizability: 36.3755 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -4.13
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6