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

• ChemBase ID: 678353
• Molecular Formular: C16H24N4
• Molecular Mass: 272.38856
• Monoisotopic Mass: 272.20009679
• SMILES: c1([nH]nc(c1)CN(C(c1ncccc1)C)C)C(C)(C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H24N4/c1-12(14-8-6-7-9-17-14)20(5)11-13-10-15(19-18-13)16(2,3)4/h6-10,12H,11H2,1-5H3,(H,18,19)
• InChIKey: NLDXFELXHDUCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.320989
• LogD (pH = 7.4): 2.9062927
• Log P: 2.9223926
• Molar Refractivity: 82.7367 cm^3
• Polarizability: 32.019604 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -1.01
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5