{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase ID: 323826
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: c1(n(c(cn1)CN(CC#C)CC=C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: C=CCN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)CC)CC#C
• InChI: InChI=1S/C21H27N3O2S/c1-4-14-23(15-5-2)18-20-17-22-21(27(25,26)6-3)24(20)16-10-13-19-11-8-7-9-12-19/h1,5,7-9,11-12,17H,2,6,10,13-16,18H2,3H3
• InChIKey: GGIAVLSCYZBMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC Traditional name: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• Synonyms: N-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.7932
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3071032
• LogD (pH = 7.4): 3.3892863
• Log P: 3.3904414
• Molar Refractivity: 111.1837 cm^3
• Polarizability: 43.01896 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.96
• LOG S: -2.65
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 11