[(3-methyl-1H-pyrazol-5-yl)methyl](3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine

• ChemBase ID: 413222
• Molecular Formular: C17H19N3
• Molecular Mass: 265.35286
• Monoisotopic Mass: 265.15789762
• SMILES: c1([nH]nc(c1)C)CN(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(Cc1[nH]nc(c1)C)CC#Cc1ccccc1
• InChI: InChI=1S/C17H19N3/c1-3-11-20(14-17-13-15(2)18-19-17)12-7-10-16-8-5-4-6-9-16/h3-6,8-9,13H,1,11-12,14H2,2H3,(H,18,19)
• InChIKey: FKZBPXQBUOZPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methyl-1H-pyrazol-5-yl)methyl](3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine
• IUPAC Traditional name: [(5-methyl-2H-pyrazol-3-yl)methyl](3-phenylprop-2-yn-1-yl)prop-2-en-1-ylamine
• Synonyms: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-(3-phenylprop-2-yn-1-yl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.608203
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4064665
• LogD (pH = 7.4): 3.1721277
• Log P: 3.1997647
• Molar Refractivity: 82.1643 cm^3
• Polarizability: 31.598475 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -2.55
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 7