2-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 562261
• Molecular Formular: C14H14N8S
• Molecular Mass: 326.37956
• Monoisotopic Mass: 326.10621349
• SMILES: c1(nc2c([nH]1)cccc2)c1n(ccn1)CCSc1n(nnn1)C
• Canonical SMILES: Cn1nnnc1SCCn1ccnc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H14N8S/c1-21-14(18-19-20-21)23-9-8-22-7-6-15-13(22)12-16-10-4-2-3-5-11(10)17-12/h2-7H,8-9H2,1H3,(H,16,17)
• InChIKey: WDFHJRGXXOYGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}imidazol-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-imidazol-2-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.155369
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.928243
• LogD (pH = 7.4): 1.9993145
• Log P: 2.0009937
• Molar Refractivity: 121.888 cm^3
• Polarizability: 34.156757 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.56
• LOG S: -3.77
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 5