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

• ChemBase ID: 582281
• Molecular Formular: C21H32N4O2S
• Molecular Mass: 404.56938
• Monoisotopic Mass: 404.22459728
• SMILES: c1(n(c(cn1)CN1CC(CC1)N(C)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C21H32N4O2S/c1-4-28(26,27)21-22-15-20(17-24-14-12-19(16-24)23(2)3)25(21)13-8-11-18-9-6-5-7-10-18/h5-7,9-10,15,19H,4,8,11-14,16-17H2,1-3H3
• InChIKey: ARNRSRBAFAFSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793201
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.118626416
• LogD (pH = 7.4): 1.6505846
• Log P: 2.397955
• Molar Refractivity: 115.0265 cm^3
• Polarizability: 45.154842 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.91
• LOG S: -1.18
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7