{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(3-phenylprop-2-yn-1-yl)propylamine

• ChemBase ID: 769346
• Molecular Formular: C20H25N3
• Molecular Mass: 307.4326
• Monoisotopic Mass: 307.20484782
• SMILES: c1(c(n(nc1)CC=C)C)CN(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(Cc1cnn(c1C)CC=C)CC#Cc1ccccc1
• InChI: InChI=1S/C20H25N3/c1-4-13-22(15-9-12-19-10-7-6-8-11-19)17-20-16-21-23(14-5-2)18(20)3/h5-8,10-11,16H,2,4,13-15,17H2,1,3H3
• InChIKey: VMSCHAYTZOZNNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(3-phenylprop-2-yn-1-yl)propylamine
• IUPAC Traditional name: {[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}(3-phenylprop-2-yn-1-yl)propylamine
• Synonyms: N-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-phenyl-N-propylprop-2-yn-1-amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 107.3336 cm^3
• Polarizability: 37.137592 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.246195
• LogD (pH = 7.4): 3.9269366
• Log P: 4.350961

供应商提供(Chembridge)

• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 9
• H Acceptors: 2
• H Donor: 0
• Log P: 3.86
• LOG S: -3.73