[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)methylamine

• ChemBase ID: 338219
• Molecular Formular: C22H30FN5O2S
• Molecular Mass: 447.5693032
• Monoisotopic Mass: 447.21042445
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C(c1c([nH]nc1C)C)C)C)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cn1c(cnc1S(=O)(=O)C(C)C)CN(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C22H30FN5O2S/c1-14(2)31(29,30)22-24-11-19(28(22)12-18-9-7-8-10-20(18)23)13-27(6)17(5)21-15(3)25-26-16(21)4/h7-11,14,17H,12-13H2,1-6H3,(H,25,26)
• InChIKey: RKQDXTWHYUJELZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)methylamine
• IUPAC Traditional name: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)methylamine
• Synonyms: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.01644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.84783
• LogD (pH = 7.4): 3.1791286
• Log P: 3.1855085
• Molar Refractivity: 122.097 cm^3
• Polarizability: 46.67265 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -3.5
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 7