[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(2,4-dimethylphenoxy)ethyl]methylamine

• ChemBase ID: 678546
• Molecular Formular: C17H24ClN3O
• Molecular Mass: 321.84496
• Monoisotopic Mass: 321.16079008
• SMILES: c1(c(n(nc1C)C)Cl)CN(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C17H24ClN3O/c1-12-6-7-16(13(2)10-12)22-9-8-20(4)11-15-14(3)19-21(5)17(15)18/h6-7,10H,8-9,11H2,1-5H3
• InChIKey: LYURAHRKOKJCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(2,4-dimethylphenoxy)ethyl]methylamine
• IUPAC Traditional name: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][2-(2,4-dimethylphenoxy)ethyl]methylamine
• Synonyms: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2,4-dimethylphenoxy)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9732585
• LogD (pH = 7.4): 3.3237927
• Log P: 3.4638205
• Molar Refractivity: 103.5361 cm^3
• Polarizability: 35.25045 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.28
• LOG S: -4.19
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6