{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 499520
• Molecular Formular: C22H31N5O2S
• Molecular Mass: 429.57884
• Monoisotopic Mass: 429.21984626
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1cn(nc1)C)CC)Cc1ccccc1
• Canonical SMILES: CCN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C22H31N5O2S/c1-5-26(14-20-11-24-25(4)13-20)16-21-12-23-22(30(28,29)17-18(2)3)27(21)15-19-9-7-6-8-10-19/h6-13,18H,5,14-17H2,1-4H3
• InChIKey: HSOOQUBTIQXQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(ethyl)[(1-methylpyrazol-4-yl)methyl]amine
• Synonyms: N-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8509328
• LogD (pH = 7.4): 3.090421
• Log P: 3.0945148
• Molar Refractivity: 132.345 cm^3
• Polarizability: 47.068974 Å^3
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.21
• LOG S: -1.92
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 8