2-{3-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-1H-1,3-benzodiazole

• ChemBase ID: 663901
• Molecular Formular: C17H17N5S
• Molecular Mass: 323.41538
• Monoisotopic Mass: 323.12046657
• SMILES: c1(nnn(c1)CCCc1nc2c([nH]1)cccc2)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nnn(c1)CCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H17N5S/c1-12-8-10-23-17(12)15-11-22(21-20-15)9-4-7-16-18-13-5-2-3-6-14(13)19-16/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,18,19)
• InChIKey: BLDKWDHBBICCBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{3-[4-(3-methylthiophen-2-yl)-1,2,3-triazol-1-yl]propyl}-1H-1,3-benzodiazole
• Synonyms: 2-{3-[4-(3-methyl-2-thienyl)-1H-1,2,3-triazol-1-yl]propyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5402565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2720447
• LogD (pH = 7.4): 3.9297988
• Log P: 3.9534469
• Molar Refractivity: 102.3182 cm^3
• Polarizability: 36.93121 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -4.54
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5