3-(1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 608765
• Molecular Formular: C16H25N5O3S
• Molecular Mass: 367.4664
• Monoisotopic Mass: 367.16781069
• SMILES: c1(n(c(cn1)CN1C(c2nonc2C)CCC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCCC1c1nonc1C)C
• InChI: InChI=1S/C16H25N5O3S/c1-11(2)9-21-13(8-17-16(21)25(4,22)23)10-20-7-5-6-14(20)15-12(3)18-24-19-15/h8,11,14H,5-7,9-10H2,1-4H3
• InChIKey: OJXRSHDDZWDJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-(1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• Synonyms: 3-(1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.311184
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.83090836
• LogD (pH = 7.4): 0.8523454
• Log P: 0.85262567
• Molar Refractivity: 95.8896 cm^3
• Polarizability: 36.97371 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.67
• LOG S: -0.37
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 4