(2-methoxyethyl)(methyl){[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase ID: 693500
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C21H25N3O2/c1-23(13-14-25-3)15-18-16-24(2)22-21(18)17-9-11-20(12-10-17)26-19-7-5-4-6-8-19/h4-12,16H,13-15H2,1-3H3
• InChIKey: NTRRQTBMHYGEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)(methyl){[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: (2-methoxyethyl)(methyl){[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}amine
• Synonyms: (2-methoxyethyl)methyl{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9687409
• LogD (pH = 7.4): 2.7230546
• Log P: 3.82889
• Molar Refractivity: 115.5526 cm^3
• Polarizability: 41.638237 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -3.08
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8