[(2-ethoxyphenyl)methyl](ethyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase ID: 501991
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1c(OCC)cccc1)CC
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1ccccc1OCC)CC)C
• InChI: InChI=1S/C19H27N3O/c1-5-12-22-15-18(16(4)20-22)14-21(6-2)13-17-10-8-9-11-19(17)23-7-3/h5,8-11,15H,1,6-7,12-14H2,2-4H3
• InChIKey: JAZLHOIQCNJJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethoxyphenyl)methyl](ethyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: [(2-ethoxyphenyl)methyl](ethyl){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(2-ethoxybenzyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4557598
• LogD (pH = 7.4): 3.1087706
• Log P: 3.4855404
• Molar Refractivity: 107.8313 cm^3
• Polarizability: 37.043102 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.83
• LOG S: -3.75
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 9