5-{3-[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]propyl}-4-methyl-1,3-thiazole

• ChemBase ID: 699466
• Molecular Formular: C16H21N3S
• Molecular Mass: 287.42304
• Monoisotopic Mass: 287.14561869
• SMILES: c1(n(ccn1)CCCc1c(ncs1)C)C1CC=CCC1
• Canonical SMILES: Cc1ncsc1CCCn1ccnc1C1CCC=CC1
• InChI: InChI=1S/C16H21N3S/c1-13-15(20-12-18-13)8-5-10-19-11-9-17-16(19)14-6-3-2-4-7-14/h2-3,9,11-12,14H,4-8,10H2,1H3
• InChIKey: CNXCQXMRAXFYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]propyl}-4-methyl-1,3-thiazole
• IUPAC Traditional name: 5-{3-[2-(cyclohex-3-en-1-yl)imidazol-1-yl]propyl}-4-methyl-1,3-thiazole
• Synonyms: 5-[3-(2-cyclohex-3-en-1-yl-1H-imidazol-1-yl)propyl]-4-methyl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3798714
• LogD (pH = 7.4): 3.1995764
• Log P: 3.3334024
• Molar Refractivity: 84.3756 cm^3
• Polarizability: 31.629635 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.92
• LOG S: -3.79
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5