N-[(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase ID: 369436
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C17H21FN4O/c1-13(23)19-10-14-5-8-21(11-14)12-15-9-16(18)3-4-17(15)22-7-2-6-20-22/h2-4,6-7,9,14H,5,8,10-12H2,1H3,(H,19,23)
• InChIKey: RASURFVLKNLDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• Synonyms: N-({1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5934343
• LogD (pH = 7.4): 0.16708373
• Log P: 1.2307762
• Molar Refractivity: 88.1226 cm^3
• Polarizability: 33.794327 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.76
• LOG S: -2.16
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5