[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine

• ChemBase ID: 362262
• Molecular Formular: C16H24N4
• Molecular Mass: 272.38856
• Monoisotopic Mass: 272.20009679
• SMILES: c1([nH]nc(c1)CN(CCc1ccncc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C(C)(C)C)CCc1ccncc1
• InChI: InChI=1S/C16H24N4/c1-16(2,3)15-11-14(18-19-15)12-20(4)10-7-13-5-8-17-9-6-13/h5-6,8-9,11H,7,10,12H2,1-4H3,(H,18,19)
• InChIKey: PDLDTWNHOJBFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• IUPAC Traditional name: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• Synonyms: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-pyridin-4-ylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24531047
• LogD (pH = 7.4): 2.1033604
• Log P: 2.5608177
• Molar Refractivity: 83.52 cm^3
• Polarizability: 31.942078 Å^3
• Polar Surface Area: 44.81 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: 2.38
• LOG S: -0.91
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6