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

• ChemBase ID: 532060
• Molecular Formular: C17H28ClN5O
• Molecular Mass: 353.89012
• Monoisotopic Mass: 353.19823822
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1c(n(nc1C)CC)C)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1Cl)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H28ClN5O/c1-7-23-14(4)15(12(2)20-23)10-22(8-9-24-6)11-16-13(3)19-21(5)17(16)18/h7-11H2,1-6H3
• InChIKey: NKOFFRQCUGTUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6864052
• LogD (pH = 7.4): 1.5496217
• Log P: 1.5860252
• Molar Refractivity: 121.9508 cm^3
• Polarizability: 37.528397 Å^3
• Polar Surface Area: 48.11 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: 2.14
• LOG S: -2.6
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 8