{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(4-methoxyphenyl)methyl](prop-2-yn-1-yl)amine

• ChemBase ID: 612837
• Molecular Formular: C21H20FN3O
• Molecular Mass: 349.4014032
• Monoisotopic Mass: 349.1590405
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1ccc(cc1)OC)CC#C
• Canonical SMILES: C#CCN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H20FN3O/c1-3-12-25(14-16-4-10-20(26-2)11-5-16)15-18-13-23-24-21(18)17-6-8-19(22)9-7-17/h1,4-11,13H,12,14-15H2,2H3,(H,23,24)
• InChIKey: UUOKRFUIGHWURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(4-methoxyphenyl)methyl](prop-2-yn-1-yl)amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(4-methoxyphenyl)methyl]prop-2-yn-1-ylamine
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(4-methoxybenzyl)prop-2-yn-1-amine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.0267978
• LogD (pH = 7.4): 3.726509
• Log P: 4.189489
• Molar Refractivity: 101.9247 cm^3
• Polarizability: 39.485268 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.500951
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.35
• LOG S: -4.45
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3