{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(pyrrolidine-1-sulfonyl)ethyl]amine

• ChemBase ID: 388364
• Molecular Formular: C16H21FN4O2S
• Molecular Mass: 352.4269432
• Monoisotopic Mass: 352.13692515
• SMILES: S(=O)(=O)(N1CCCC1)CCNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H21FN4O2S/c17-15-5-3-13(4-6-15)16-14(12-19-20-16)11-18-7-10-24(22,23)21-8-1-2-9-21/h3-6,12,18H,1-2,7-11H2,(H,19,20)
• InChIKey: UUZOLYZJQQDFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(pyrrolidine-1-sulfonyl)ethyl]amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(pyrrolidine-1-sulfonyl)ethyl]amine
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyrrolidin-1-ylsulfonyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2633891
• LogD (pH = 7.4): 0.46736443
• Log P: 1.3101206
• Molar Refractivity: 91.5301 cm^3
• Polarizability: 36.742695 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -2.59
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6