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

• ChemBase ID: 335839
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCCc1cn(nc1)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCCc1cnn(c1)C)c1ccccc1
• InChI: InChI=1S/C23H25N5O/c1-27-16-18(14-25-27)11-12-24-15-20-17-28(21-8-4-3-5-9-21)26-23(20)19-7-6-10-22(13-19)29-2/h3-10,13-14,16-17,24H,11-12,15H2,1-2H3
• InChIKey: RADUATMDFKVSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7568016
• LogD (pH = 7.4): 1.830017
• Log P: 3.933812
• Molar Refractivity: 127.1661 cm^3
• Polarizability: 46.070744 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.33
• LOG S: -5.54
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 7