N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}acetamide

• ChemBase ID: 483737
• Molecular Formular: C13H15N7OS
• Molecular Mass: 317.3695
• Monoisotopic Mass: 317.10587914
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CNCCSc1[nH]nnc1
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CNCCSc1cnn[nH]1
• InChI: InChI=1S/C13H15N7OS/c21-11(7-14-5-6-22-12-8-15-20-19-12)18-13-16-9-3-1-2-4-10(9)17-13/h1-4,8,14H,5-7H2,(H,15,19,20)(H2,16,17,18,21)
• InChIKey: UZNGDLVZPPRZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]amino}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-{[2-(1H-1,2,3-triazol-5-ylthio)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.422975
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5512472
• LogD (pH = 7.4): -0.037212208
• Log P: 0.022799358
• Molar Refractivity: 85.7879 cm^3
• Polarizability: 33.32789 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.24
• LOG S: -2.57
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 7