{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase ID: 496024
• Molecular Formular: C16H18FN5O
• Molecular Mass: 315.3454232
• Monoisotopic Mass: 315.14953844
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCCn1nccc1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCCn1cccn1
• InChI: InChI=1S/C16H18FN5O/c1-23-13-3-4-14(15(17)9-13)16-12(11-19-21-16)10-18-6-8-22-7-2-5-20-22/h2-5,7,9,11,18H,6,8,10H2,1H3,(H,19,21)
• InChIKey: CQAJYUZTKIKWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(pyrazol-1-yl)ethyl]amine
• Synonyms: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2103195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.93898183
• LogD (pH = 7.4): 0.5556968
• Log P: 2.0834658
• Molar Refractivity: 97.4296 cm^3
• Polarizability: 33.626835 Å^3
• Polar Surface Area: 67.76 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: 2.0
• LOG S: -2.69
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 6