butyl[(1-ethyl-1H-pyrazol-4-yl)methyl](furan-2-ylmethyl)amine

• ChemBase ID: 865968
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(cn(nc1)CC)CN(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(Cc1cnn(c1)CC)Cc1ccco1
• InChI: InChI=1S/C15H23N3O/c1-3-5-8-17(13-15-7-6-9-19-15)11-14-10-16-18(4-2)12-14/h6-7,9-10,12H,3-5,8,11,13H2,1-2H3
• InChIKey: CGEUTCBCANVDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[(1-ethyl-1H-pyrazol-4-yl)methyl](furan-2-ylmethyl)amine
• IUPAC Traditional name: butyl[(1-ethylpyrazol-4-yl)methyl](furan-2-ylmethyl)amine
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-furylmethyl)butan-1-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 29.765951 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.41553667
• LogD (pH = 7.4): 2.1693215
• Log P: 2.8079293
• Molar Refractivity: 89.1298 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -2.79