dimethyl(2-{2-[3-(1H-pyrazol-3-yl)phenyl]phenoxy}ethyl)amine

• ChemBase ID: 337631
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: n1c(c2cc(c3c(OCCN(C)C)cccc3)ccc2)cc[nH]1
• Canonical SMILES: CN(CCOc1ccccc1c1cccc(c1)c1cc[nH]n1)C
• InChI: InChI=1S/C19H21N3O/c1-22(2)12-13-23-19-9-4-3-8-17(19)15-6-5-7-16(14-15)18-10-11-20-21-18/h3-11,14H,12-13H2,1-2H3,(H,20,21)
• InChIKey: URBJEUDAOYKAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{2-[3-(1H-pyrazol-3-yl)phenyl]phenoxy}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{2-[3-(1H-pyrazol-3-yl)phenyl]phenoxy}ethyl)amine
• Synonyms: N,N-dimethyl-2-{[3'-(1H-pyrazol-3-yl)-2-biphenylyl]oxy}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.810005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76209676
• LogD (pH = 7.4): 2.4535656
• Log P: 3.8187041
• Molar Refractivity: 94.1281 cm^3
• Polarizability: 38.756905 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -3.58
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6