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

• ChemBase ID: 632343
• Molecular Formular: C21H29N5O3S
• Molecular Mass: 431.55166
• Monoisotopic Mass: 431.19911081
• SMILES: c1(n(c(cn1)CN(CCn1nccc1)CC)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(CCn1cccn1)CC
• InChI: InChI=1S/C21H29N5O3S/c1-3-24(12-13-25-11-7-10-23-25)18-20-16-22-21(30(27,28)15-14-29-2)26(20)17-19-8-5-4-6-9-19/h4-11,16H,3,12-15,17-18H2,1-2H3
• InChIKey: AGSUWYJXOWFKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC Traditional name: {[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}(ethyl)[2-(pyrazol-1-yl)ethyl]amine
• Synonyms: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)ethyl[2-(1H-pyrazol-1-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.095694
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3151594
• LogD (pH = 7.4): 1.8660871
• Log P: 1.880484
• Molar Refractivity: 128.7071 cm^3
• Polarizability: 45.936153 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.44
• LOG S: -1.47
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 10