{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 577693
• Molecular Formular: C21H20FN5
• Molecular Mass: 361.4154032
• Monoisotopic Mass: 361.17027389
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1n(ccc1)c1cnccc1)C
• Canonical SMILES: CN(Cc1cccn1c1cccnc1)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN5/c1-26(15-20-5-3-11-27(20)19-4-2-10-23-13-19)14-17-12-24-25-21(17)16-6-8-18(22)9-7-16/h2-13H,14-15H2,1H3,(H,24,25)
• InChIKey: XBVCNFBXEUVLJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl){[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• Synonyms: 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.59428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6008266
• LogD (pH = 7.4): 2.560376
• Log P: 3.3170755
• Molar Refractivity: 115.6038 cm^3
• Polarizability: 41.476616 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.57
• LOG S: -3.87
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6