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

• ChemBase ID: 420163
• Molecular Formular: C21H29N5O2S
• Molecular Mass: 415.55226
• Monoisotopic Mass: 415.20419619
• SMILES: c1(n(c(cn1)CN(Cc1n[nH]c(c1)C)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H29N5O2S/c1-4-29(27,28)21-22-14-20(16-25(3)15-19-13-17(2)23-24-19)26(21)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,13-14H,4,8,11-12,15-16H2,1-3H3,(H,23,24)
• InChIKey: YMCOCGDZCZPNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: 1-[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7114356
• LogD (pH = 7.4): 2.7404165
• Log P: 2.7407987
• Molar Refractivity: 117.3683 cm^3
• Polarizability: 45.156116 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -3.5
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 9