{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)(oxolan-2-ylmethyl)amine

• ChemBase ID: 553480
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(CC1OCCC1)CCOC
• Canonical SMILES: COCCN(Cc1c[nH]nc1c1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C18H24FN3O2/c1-23-10-8-22(13-17-3-2-9-24-17)12-15-11-20-21-18(15)14-4-6-16(19)7-5-14/h4-7,11,17H,2-3,8-10,12-13H2,1H3,(H,20,21)
• InChIKey: MCJHOWRURJUMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)(oxolan-2-ylmethyl)amine
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-N-(tetrahydrofuran-2-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.03385113
• LogD (pH = 7.4): 1.8046772
• Log P: 2.7662177
• Molar Refractivity: 92.5669 cm^3
• Polarizability: 36.482674 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -3.06
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 8