N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase ID: 839599
• Molecular Formular: C22H23FN4O2S
• Molecular Mass: 426.5070232
• Monoisotopic Mass: 426.15257522
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1sccc1)c1cc(F)ccc1
• Canonical SMILES: O=C(NCc1cnn(c1)c1cccc(c1)F)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C22H23FN4O2S/c23-17-3-1-4-18(11-17)27-15-16(14-25-27)13-24-20(28)6-8-22(9-7-21(29)26-22)12-19-5-2-10-30-19/h1-5,10-11,14-15H,6-9,12-13H2,(H,24,28)(H,26,29)
• InChIKey: WZCKKIFGKORAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• Synonyms: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.899346
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.703295
• LogD (pH = 7.4): 2.703326
• Log P: 2.7033265
• Molar Refractivity: 113.6342 cm^3
• Polarizability: 43.597904 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -4.47
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8