6-methyl-2-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 840139
• Molecular Formular: C15H12N4S
• Molecular Mass: 280.34758
• Monoisotopic Mass: 280.0782674
• SMILES: c1(nc2c([nH]1)cc(cc2)C)c1n(c2nccs2)ccc1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)c1cccn1c1nccs1
• InChI: InChI=1S/C15H12N4S/c1-10-4-5-11-12(9-10)18-14(17-11)13-3-2-7-19(13)15-16-6-8-20-15/h2-9H,1H3,(H,17,18)
• InChIKey: YSCCWZYLPMEFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-3H-1,3-benzodiazole
• Synonyms: 6-methyl-2-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.312166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9189844
• LogD (pH = 7.4): 4.0207324
• Log P: 4.0222583
• Molar Refractivity: 99.4229 cm^3
• Polarizability: 31.772436 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.92
• LOG S: -4.6
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2