[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)propylamine

• ChemBase ID: 470241
• Molecular Formular: C13H25N3
• Molecular Mass: 223.3577
• Monoisotopic Mass: 223.20484782
• SMILES: c1(cn(nc1)CC)CN(CC(C)C)CCC
• Canonical SMILES: CCCN(Cc1cnn(c1)CC)CC(C)C
• InChI: InChI=1S/C13H25N3/c1-5-7-15(9-12(3)4)10-13-8-14-16(6-2)11-13/h8,11-12H,5-7,9-10H2,1-4H3
• InChIKey: VDBUXOSYMMZLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)propylamine
• IUPAC Traditional name: [(1-ethylpyrazol-4-yl)methyl](2-methylpropyl)propylamine
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-N-propylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.55136293
• LogD (pH = 7.4): 0.7652767
• Log P: 2.8229442
• Molar Refractivity: 81.2695 cm^3
• Polarizability: 27.00976 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.13
• LOG S: -2.5
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7