[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase ID: 331219
• Molecular Formular: C19H24FN5O
• Molecular Mass: 357.4251632
• Monoisotopic Mass: 357.19648863
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H24FN5O/c1-12-16(13(2)23-22-12)7-8-25(3)11-14-10-21-24-19(14)17-6-5-15(26-4)9-18(17)20/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: JWKMTGJTAIJODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC Traditional name: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36930946
• LogD (pH = 7.4): 1.1692052
• Log P: 2.8851829
• Molar Refractivity: 102.5281 cm^3
• Polarizability: 38.991547 Å^3
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -3.3
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 6