benzyl(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase ID: 829854
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1(nccc1)CCN(Cc1ccccc1)CC
• Canonical SMILES: CCN(Cc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C14H19N3/c1-2-16(11-12-17-10-6-9-15-17)13-14-7-4-3-5-8-14/h3-10H,2,11-13H2,1H3
• InChIKey: MJRXARYOQNUGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC Traditional name: benzyl(ethyl)[2-(pyrazol-1-yl)ethyl]amine
• Synonyms: N-benzyl-N-ethyl-2-(1H-pyrazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5955546
• LogD (pH = 7.4): 1.074668
• Log P: 2.5010314
• Molar Refractivity: 82.3417 cm^3
• Polarizability: 27.4099 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.91
• LOG S: -2.35
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6