2-{2-[2-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 706339
• Molecular Formular: C16H15N5S
• Molecular Mass: 309.3888
• Monoisotopic Mass: 309.10481651
• SMILES: c1(c2n(ccn2)CCc2nc3c([nH]2)cccc3)nc(cs1)C
• Canonical SMILES: Cc1csc(n1)c1nccn1CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H15N5S/c1-11-10-22-16(18-11)15-17-7-9-21(15)8-6-14-19-12-4-2-3-5-13(12)20-14/h2-5,7,9-10H,6,8H2,1H3,(H,19,20)
• InChIKey: VPBJHLNYQVTJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[2-(4-methyl-1,3-thiazol-2-yl)imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• Synonyms: 2-{2-[2-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.438329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9415505
• LogD (pH = 7.4): 2.5726898
• Log P: 2.5918405
• Molar Refractivity: 106.3259 cm^3
• Polarizability: 33.71681 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -4.39
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4