2-{2-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]phenoxy}ethan-1-ol

• ChemBase ID: 455960
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: n1(ncc(c1)CN(Cc1c(OCCO)cccc1)C)c1ccc(cc1)F
• Canonical SMILES: OCCOc1ccccc1CN(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H22FN3O2/c1-23(15-17-4-2-3-5-20(17)26-11-10-25)13-16-12-22-24(14-16)19-8-6-18(21)7-9-19/h2-9,12,14,25H,10-11,13,15H2,1H3
• InChIKey: NRHLFQRPZVRQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]phenoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]phenoxy}ethanol
• Synonyms: 2-(2-{[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3411567
• LogD (pH = 7.4): 2.8165977
• Log P: 3.019863
• Molar Refractivity: 100.5469 cm^3
• Polarizability: 38.669796 Å^3
• Polar Surface Area: 50.52 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: 2.74
• LOG S: -3.12
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8