N-[2-(4-fluorophenyl)ethyl]-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide

• ChemBase ID: 703128
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: N1(C(Cn2nccc2)CCC1)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CN1CCCC1Cn1cccn1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c19-16-6-4-15(5-7-16)8-10-20-18(24)14-22-11-1-3-17(22)13-23-12-2-9-21-23/h2,4-7,9,12,17H,1,3,8,10-11,13-14H2,(H,20,24)
• InChIKey: BCBBTMBRHQVKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.779219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21881156
• LogD (pH = 7.4): 1.4784101
• Log P: 1.9358679
• Molar Refractivity: 102.5792 cm^3
• Polarizability: 34.893368 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.72
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7