2-{1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 708483
• Molecular Formular: C16H22N4O2S2
• Molecular Mass: 366.50148
• Monoisotopic Mass: 366.11841796
• SMILES: c1(nc2c(s1)CCCC2)c1n(CCS(=O)(=O)N2CCCC2)ccn1
• Canonical SMILES: O=S(=O)(N1CCCC1)CCn1ccnc1c1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H22N4O2S2/c21-24(22,20-8-3-4-9-20)12-11-19-10-7-17-15(19)16-18-13-5-1-2-6-14(13)23-16/h7,10H,1-6,8-9,11-12H2
• InChIKey: KZGATRYJPVYOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-{1-[2-(pyrrolidine-1-sulfonyl)ethyl]imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-{1-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8523991
• LogD (pH = 7.4): 1.8961407
• Log P: 1.8967338
• Molar Refractivity: 114.7375 cm^3
• Polarizability: 36.70309 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.52
• LOG S: -5.73
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4