2-({ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzonitrile

• ChemBase ID: 554575
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: c1(cn(nc1)CC)CN(Cc1c(C#N)cccc1)CC
• Canonical SMILES: CCN(Cc1ccccc1C#N)Cc1cnn(c1)CC
• InChI: InChI=1S/C16H20N4/c1-3-19(11-14-10-18-20(4-2)12-14)13-16-8-6-5-7-15(16)9-17/h5-8,10,12H,3-4,11,13H2,1-2H3
• InChIKey: MEUGRWAHXWNLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzonitrile
• IUPAC Traditional name: 2-({ethyl[(1-ethylpyrazol-4-yl)methyl]amino}methyl)benzonitrile
• Synonyms: 2-({ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -2.54
• Polar Surface Area: 44.85 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3365248
• LogD (pH = 7.4): 2.543229
• Log P: 2.6366878
• Molar Refractivity: 93.3355 cm^3
• Polarizability: 31.061197 Å^3
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 6