2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylacetamide

• ChemBase ID: 704741
• Molecular Formular: C11H12N8OS
• Molecular Mass: 304.33098
• Monoisotopic Mass: 304.08547804
• SMILES: n1(c(nnn1)N)CC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)Cn1nnnc1N
• InChI: InChI=1S/C11H12N8OS/c1-18(10(20)6-19-11(12)13-16-17-19)5-7-2-3-8-9(4-7)15-21-14-8/h2-4H,5-6H2,1H3,(H2,12,13,17)
• InChIKey: HDKRRLZGDXTMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylacetamide
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylacetamide
• Synonyms: 2-(5-amino-1H-tetrazol-1-yl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.289204
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.19453003
• LogD (pH = 7.4): 0.19453074
• Log P: 0.19453074
• Molar Refractivity: 90.5035 cm^3
• Polarizability: 29.244942 Å^3
• Polar Surface Area: 115.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.49
• LOG S: -2.31
• Polar Surface Area: 115.71 Å^2
• Rotatable Bonds: 4