{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 564912
• Molecular Formular: C17H17FN4
• Molecular Mass: 296.3420832
• Monoisotopic Mass: 296.14372478
• SMILES: c1(n[nH]c(c1)CN(Cc1cnccc1)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cccnc1)Cc1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C17H17FN4/c1-22(11-13-5-4-8-19-10-13)12-14-9-17(21-20-14)15-6-2-3-7-16(15)18/h2-10H,11-12H2,1H3,(H,20,21)
• InChIKey: VWDBBULHIKAQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: {[5-(2-fluorophenyl)-2H-pyrazol-3-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• Synonyms: 1-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.153135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1420138
• LogD (pH = 7.4): 2.617975
• Log P: 2.8214061
• Molar Refractivity: 85.6019 cm^3
• Polarizability: 33.490196 Å^3
• Polar Surface Area: 44.81 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: 2.63
• LOG S: -2.99
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5