N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[methyl(phenyl)amino]acetamide

• ChemBase ID: 508726
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(ncc(c1)CN(C(=O)CN(c1ccccc1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CN(c1ccccc1)C)C
• InChI: InChI=1S/C21H24N4O2/c1-23(18-8-5-4-6-9-18)16-21(26)24(2)14-17-13-22-25(15-17)19-10-7-11-20(12-19)27-3/h4-13,15H,14,16H2,1-3H3
• InChIKey: FXWPHEHVNPDWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[methyl(phenyl)amino]acetamide
• IUPAC Traditional name: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-[methyl(phenyl)amino]acetamide
• Synonyms: N~1~-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N~1~,N~2~-dimethyl-N~2~-phenylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.577538
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8522713
• LogD (pH = 7.4): 2.8523026
• Log P: 2.8523028
• Molar Refractivity: 107.6243 cm^3
• Polarizability: 41.07553 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -3.92
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7