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

• ChemBase ID: 323348
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C21H24FN5O/c22-19-5-3-16(4-6-19)21-18(14-25-26-21)13-24-15-20(17-2-1-7-23-12-17)27-8-10-28-11-9-27/h1-7,12,14,20,24H,8-11,13,15H2,(H,25,26)
• InChIKey: LYTRJZXENHYYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7411628
• LogD (pH = 7.4): 0.60040116
• Log P: 2.378268
• Molar Refractivity: 107.1935 cm^3
• Polarizability: 42.32788 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.92
• LOG S: -1.31
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 7