{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine

• ChemBase ID: 317042
• Molecular Formular: C14H23N5O2S
• Molecular Mass: 325.42972
• Monoisotopic Mass: 325.157246
• SMILES: c1(n(c(cn1)CN(Cc1[nH]ncc1)C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC(C)C)S(=O)(=O)C)Cc1ccn[nH]1
• InChI: InChI=1S/C14H23N5O2S/c1-11(2)8-19-13(7-15-14(19)22(4,20)21)10-18(3)9-12-5-6-16-17-12/h5-7,11H,8-10H2,1-4H3,(H,16,17)
• InChIKey: RXYIRDNEBLMFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine
• IUPAC Traditional name: {[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}(methyl)(2H-pyrazol-3-ylmethyl)amine
• Synonyms: 1-[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.998291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.59393406
• LogD (pH = 7.4): 0.65650964
• Log P: 0.65736973
• Molar Refractivity: 87.7283 cm^3
• Polarizability: 33.90179 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.9
• LOG S: -0.74
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5